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2-(3-Bromophenyl)-1-(4-morpholinyl)ethanone belongs to one of morpholine derivatives. In this paper, 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone was synthesized by a two-step synthesis method. In order to determine the structure of the target compound, FT-IR,1H NMR,13C NMR and MS were used for detection. Meanwhile, X-ray diffraction was used to detect the single crystal and obtain the crystal structure data of the target compound. The molecular crystal structure was compared with that determined by density functional theory. The frontier molecular orbitals and molecular electrostatic potential energy were used to further study the physical properties of the compounds. [ABSTRACT FROM AUTHOR]

3,4-Diphenyl-1H-pyrrolo[2,3-b]pyridine, a useful organic building block, was obtained via a four-step reaction and the structure was determined using FT-IR, 1H NMR, 13C NMR, and mass spectrometry, and the single crystals were characterized using X-ray diffraction analysis. The optimal molecular structure, 1-2 (49.95%), was calculated using density functional theory, and was consistent with the structure determined based on single-crystal diffraction; the relative Gibbs free energy of conformer 1-2 was 0.001255 kcal mol−1. In addition, the molecular electrostatic potentials and frontier molecular orbitals of the title compound were investigated, and surface analysis was performed to further reveal its physicochemical properties. [ABSTRACT FROM AUTHOR]

An indole compound, tert-butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)-1H-indole-1-carboxylate, was synthesized by a simple and efficient three-step substitution reaction. The structure of compounds can not be determined without the most common methods, namely, 1H NMR, 13C NMR, IR, MS. The structure of the target compound was determined by the above methods. Besides, the single crystal was obtained by solvent evaporation method, and the crystal structure data were obtained by means of X-ray diffraction and compared with the molecular crystal structure determined by density functional theory (DFT). Frontier molecular orbitals and molecular electrostatic potential energy are crucial in the study of chemical properties. [ABSTRACT FROM AUTHOR]

1,1-Diisopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea was given by two-steps method, then the single crystal was measured by using X-ray diffraction. According to density functional theory (DFT) by using the 6-311 ± G (2d, p) basis set, the optimized structure of the molecule was calculated with the B3LYP method, then the calculated value was compared with the value of X-ray diffraction. The analysis of optimized conformation by DFT indicated that the crystal structure was consistent with single crystal by X-ray diffraction. Finally, DFT was used to study the molecular electrostatic potential and frontier molecular orbitals of the title compound, which revealed its physicochemical properties. [ABSTRACT FROM AUTHOR]

A new triazoline-quinazolinone compound, 1-cyclopropyl-3-(3-((1-(2- methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)-yl)methyl)phenylurea, was attained by nine steps and selected the method of inverse synthetic analysis. Meanwhile, the structure of the title compound was not only certified by MS, 1H NMR, FT-IR, and 13C NMR spectroscopy, but the compound's single crystal was measured by X-ray diffraction. The optimized molecular crystal structure was ulteriorly determined using density functional theory (DFT), and it was compared with the value of X-ray diffraction. Furthermore, through more deeply studies by means of the molecular electrostatic potential and frontier molecular orbitals (FMOs) of compound 1, more physicochemical properties were investigated. [ABSTRACT FROM AUTHOR]

(E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2,3-dihydroquinazolin-4(1H)-one is an organic intermediate. The structure of the target compound was confirmed using 1H NMR, 13C NMR, HRMS and FT-IR spectroscopy. The precise structure of (E)-3-(2-chlorobenzyl)-2-(propan-2-ylidenehydrazineylidene)-2,3-dihydroquinazolin-4(1H)-one was analyzed using single-crystal X-ray diffraction. Furthermore, the crystal structure of the title compound was optimized via DFT calculations, and the optimized structure was compared with the crystal structure after single-crystal X-ray diffraction. The results showed that the crystal structures determined via single crystal X-ray diffraction and DFT calculations were consistent with each other. Additionally, the molecular electrostatic potential and frontier molecular orbitals of the title compound were further studied using DFT calculations. [ABSTRACT FROM AUTHOR]

4‐(2‐Chlorobenzyl)‐1‐(furan‐2‐yl)‐[1,2,4]triazolo[4,3‐a]quinazolin‐5(4H)‐one is a triazoloquinazolinone compound with broad‐spectrum biological activity. In this study, the four‐step method was used to synthesize the title compound, and its structure was confirmed by Fourier‐transform infrared spectroscopy (FT‐IR), proton nuclear magnetic resonance (1H NMR), 13‐carbon nuclear magnetic resonance (13C NMR) spectroscopy, and mass spectroscopy (MS). Further, its single crystal was characterized by X‐ray diffraction. The density functional theory was used to calculate the optimal structure of the molecule. The results demonstrated that the analyzed structure was consistent with the crystal structure determined by single‐crystal diffraction. In addition, discrete Fourier transform was used to study the molecular electrostatic potential and Frontier molecular orbital of the title compound, revealing a few of the compound's physicochemical properties. [ABSTRACT FROM AUTHOR]

N-{4-[(6-bromopyrido[2,3-d]pyrimidin-4-yl)oxy]phenyl}morpholine-4-carboxamide has been synthesized as a derivative of pyrido[2,3-d]pyrimidine that demonstrates antitumor, antibacterial, anti-inflammatory, and antimicrobial activities. Synthesis of the target compound based on 2-aminonicotinic acid as the starting material has included its esterification, bromination, cyclization, and substitution reactions. Structure of the product is confirmed by 1H and 13C NMR, FT-IR, and single-crystal X-ray diffraction (XRD). The optimized structure, electrostatic potential and frontier molecular orbitals (FMO) of the compound have been approached by DFT calculations. The compound demonstrates antiproliferative activity on A375 cells. [ABSTRACT FROM AUTHOR]

In this paper, a novel SHP244 derivative 4‐(2‐chlorobenzyl)‐1‐ (5‐fluoro‐2‐hydroxy‐3‐ [thiomorph‐olinomethyl] phenyl)‐ [1,2,4]triazolo [4,3‐a] quinazolin‐5(4H)‐one was synthesized through five steps. The single crystals were grown in a suitable solvent system (dichloromethane and methanol). Its structure was confirmed by 1H NMR, 13C NMR spectroscopy, ESI‐MS, m/z: 534.12[M‐H] (MS), FT‐IR, and X‐ray single crystal diffraction. The crystal structure of the title compound was optimized by density functional theory (DFT) calculation. The crystal structure after X‐ray single crystal diffraction was compared with the structure optimized by DFT calculation, and the result shows that the two structures are consistent. In order to explore certain physical and chemical properties, the frontier molecular orbital and molecular electrostatic potential of the title compound were analyzed. In addition, the docking of the title compound to the target protein was studied to understand the docking effect of the compound with the target protein. [ABSTRACT FROM AUTHOR]

• A novel SHP2 inhibitor was designed and synthesized for the first time. • The targeted compound was calculated for its optimized structures by DFT. • The structures optimized by a DFT method were compared with the X-ray structures. • Molecular docking and antitumor activity test indicated that it had potential inhibitory effect. • The targeted compound of vibrational frequencies was analyzed. N -(3-((1-(3-Bromo-4-fluorophenyl)-5-oxo-[1,2,4]triazolo[4,3- a ]quinazolin-4(5 H) -yl)methyl)phenyl)but‑3-enamide, as a potential SHP2 inhibitor, was synthesized via an eight-step reaction, and its structure was characterized by spectroscopy. The single crystal structure of the compound was determined by X-ray diffraction, and density functional theory (DFT) was used to calculate the optimal structure of the target molecule, which was in agreement with the crystal structure as determined by single-crystal diffraction. The molecular electrostatic potentials and frontier molecular orbitals were analyzed using the B3LYP/6–311+ G (2d, p) method. In addition, Hirshfeld surface analysis, molecular docking, and anticancer activity studies were performed on the title compound. The results showed that the title compound had a good inhibitory activity against SHP2. [Display omitted] [ABSTRACT FROM AUTHOR]

• The crystal structures of two pyrazole borate derivatives are reported and analyzed for the first time. • The structure optimized by a DFT method was compared with the X-ray structure. • Vibrational frequencies and Hirshfeld surface of the title compounds were analyzed. • The proliferative activities of the title compounds were evaluated. In this study, title compounds 1-(cyclopropylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1 H -pyrazole (A) and N,N -dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1 H -pyrazole-1-sulfonamide (B) were synthesized by a one-step reaction, and their structures were determined using FT-IR, 1H NMR, 13C NMR spectra, MS and X-ray single crystal diffraction, and the crystallography and conformational analysis were performed. The optimal structure and front-line orbital energies of compounds A and B were determined using density functional theory (DFT) in the B3LYP/6-311+G(2d, p) mode. In addition, we compared and analyzed the spectral data (13C NMR, 1H NMR, and UV–visible) by DFT and TD-DFT calculations, and studied the molecular electrostatic potential, frontier molecular orbital, vibration analysis, and Hirshfeld surface analysis of the title compounds. Finally, the proliferative effects of compounds A and B were evaluated. [Display omitted] [ABSTRACT FROM AUTHOR]

• The titled compound was synthesized and calculated for its optimized structures by DFT. • The structure optimized by a DFT method was compared with the X-ray structure. • Vibrational frequencies and hirshfeld surface of the title compound were analyzed. • The proliferative activity of the title compound was evaluated. Azaindoles is a class of skeleton with a wide range of pharmacological activities. In this paper, tert ‑butyl (R)-(1-(4-(4-amino-1 H -pyrrolo [3,2-c]pyridine-1-carbonyl) phenyl)ethyl)carbamate was designed and synthesized using 5-azaindoles as the core structure. The target compound was characterized by MS, NMR and IR, respectively. The crystal structure of the target compound was determined by X-ray diffraction, and then the optimized crystal structure was determined by DFT calculation using the B3LYP/6–311+ G (2d, p) basis set. In addition, the physicochemical properties of the target compound were analyzed by molecular electrostatic potential, frontier molecular orbitals and Hirshfeld surface. Finally, the proliferative activity of compound 1 was evaluated. [ABSTRACT FROM AUTHOR]

• The titled compound was calculated for its optimized structures by DFT. • The structures optimized by a DFT method were compared with the X-ray structures. • The reactions conditions are mild and the post-treatment is simple, which can be used for industrial production. • The function of intermolecular hydrogen bonding has a significant effect on ethyl (3aR,7R,7aR)-2,2-dimethyl-7-((methylsulfonyl)oxy)-3a,6,7,7a-tetrahydrobenzo[d][1,3] dioxole-5-carboxylate. Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-((methylsulfonyl)oxy)-3a,6,7,7a-tetrahydrobenzo [d][1,3]dioxole-5-carboxylate is a key intermediate of oseltamivir, and its crystal structure and density functional theory (DFT) studies are conducive to exploring more reaction pathways for industrial applications. In this paper, the title compound was synthesized by esterification, condensation and sulfonylation from shikimic acid as the starting material. Its single crystal was obtained by solution crystallization and crystallographic analysis. The optimal structure and frontier orbital energies were calculated using the DFT in the B3LYP/6-311+G(2d, p) mode. The molecular structure optimized by DFT was compared with the crystal structure determined by X-ray single crystal diffraction, which provided similar results. The electrostatic formula and the frontier molecular orbitals of the molecule were further studied by using the DFT to reveal the physicochemical properties of the investigated compound. [Display omitted] [ABSTRACT FROM AUTHOR]

• The titled compound was synthesized for the first time. • The titled compound was calculated for its optimized structures by DFT. • The structures optimized by a DFT method were compared with the X-ray structures. • The titled compound of vibrational frequencies was analyzed. Imidazo[1,2- a ]pyridine derivatives, exhibiting good biological activity, are widely present in drug molecules. The title compound (S)- N- (1-phenylethyl)-6-(4-(trifluoromethoxy)phenyl)imidazo[1,2- a ]pyridine-2-carboxamide was designed and synthesized, and the structure was characterized by spectroscopic techniques. The single crystal structure of the target molecule was confirmed by X-ray diffraction, and the optimized molecular crystal structures were determined on the basis of density functional theory (DFT) calculations using B3LYP/6–311+ G (2d, p) functional, and compared with the X-ray diffraction data. The molecular structure optimized by DFT was consistent with the crystal structure determined by X-ray single crystal diffraction. The geometrical parameters, molecular electrostatic potential (MEP), and frontier molecular orbital (FMO) analysis of the titled compound are also presented. Vibrational and antitumor analyses of MCF-7 and A375 were also performed in this research. [Display omitted] [ABSTRACT FROM AUTHOR]

Highlights: [•] Conformers of L-sodium folinate have been analyzed. [•] IR, Raman, NMR spectra of L-sodium folinate have been recorded and analyzed. [•] The computed vibrational wavenumbers and chemical shifts were seen to be in good agreement with the experimental data. [•] Potential energy distribution of the normal modes of the vibrations has been done. [•] Mulliken atomic charges and HOMO–LUMO were performed. [ABSTRACT FROM AUTHOR]

• The title compound was synthesized for the first time. • The structural properties of the title compound were fully explored by spectroscopy (1H NMR, 13C NMR, MS and FT-IR) and X-ray crystallography. • The MEP, FMO, vibrational property and 13C NMR chemical shifts were investigated by DFT method. • The inhibitory activity and molecular docking studies with SHP2 protein. In current work, we have firstly synthesized 4-(2-chlorobenzyl)-1-(4‑hydroxy-3- ((4-hydroxypiperidin-1-yl)methyl)-5-methoxyphenyl)-[1,2,4]triazolo[4,3- a ]quinazolin-5(4 H)-one (1). The structural properties of 1 were explored using spectroscopy (1H NMR, 13C NMR, MS and FT-IR) and X-ray crystallography method. The single-crystal structure confirmed by X-ray diffraction was consistent with the molecular structure optimized by density functional theory (DFT) calculation at B3LYP/6–311 G (2d, p) level of theory. The geometrical parameters, molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis were performed by DFT using the B3LYP/6–311 G (2d, p) method. Molecular docking may suggest a favorable interaction between 1 and SHP2 protein. The molecular dynamics (MD) simulation results shown that there are hydrogen bonds, electrostatic interactions and Pi interactions between compound 1 and SHP2 proteins. The inhibitory activity of 1 on SHP2 protein at 10 μM is better than the reference compound (SHP244). [Display omitted] [ABSTRACT FROM AUTHOR]

• The structures optimized by a DFT method were compared with the X-ray structures. • The vibrational properties of the title compounds were analyzed. • The molecular surfaces were clearly described by MEP. • The function of hydrogen bondings, intramolecular π–π stacking and the Van der Waals forces had a significant effect on N -(8-(3-(3-(tert -butyl)ureido)phenyl)imidazo[1,2- a ] pyridin-6-yl)acetamide. Derivatives of imidazo[1,2- a ]pyridine, a type of fused heterocyclic substance, play major roles in the chemical fields and are confirmed to be the core fragments of various drug molecules. In this study, the title compound was designed and synthesized from the coupling reaction of N -(8-iodoimidazo[1,2- a ]pyridin-6-yl)acetamide and 1-(tert -butyl)-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea. The crystals of the title compound were obtained by solvent evaporation at room temperature. The structure of N -(8-(3-(3-(tert -butyl)ureido)phenyl)imidazo[1,2- a ]pyridin-6-yl)acetamide was demonstrated by 1H NMR, 13C NMR, FT-IR and single crystal X-ray diffraction studies. Additionally, theoretical calculations, based on the density functional method B3LYP at the 6-311+G(d, p) level, were performed on the title compound, and the molecular structure optimized using DFT was consistent with the results obtained using X-ray diffraction. In addition, hydrogen bonding, intramolecular π–π stacking and the Van der Waals forces significantly stabilized of N -(8-(3-(3-(tert -butyl)ureido)phenyl)imidazo[1,2- a ]pyridin-6-yl)acetamide, as shown in the packing diagram. Moreover, the vibrations of the title compound were reliably assigned on the basis of characteristic vibrational absorption bands. Finally, frontier molecular orbital (FMO) was employed to verify the charge transfer interaction involving the electron acceptor and electron donor groups. [Display omitted] [ABSTRACT FROM AUTHOR]

A bipyridyl compound is a common ligand, and a complex formed after complexation with a metal is used to catalyze an organic reaction. Herein, 6,6′-bis(trifluoromethyl)-3,3′-bipyridyl was synthesized and the structure of the compound was confirmed by FT-IR, 1H NMR, 13C NMR and MS spectroscopies. At the same time, the single crystal of the title compound was measured by X-ray diffraction. The B3LYP method is used to calculate the optimized structure of the molecule by density functional theory (DFT) using the 6-311G(2 d, p) basis set, which was compared with the X-ray diffraction value. The results of the conformation analysis indicated that the molecular structure optimized by DFT was consistent with the crystal structure determined by X-ray single crystal diffraction. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated using DFT, revealing some physicochemical properties of the compound. Image 1 • The titled compound was synthesized for the first time. • The titled compound was calculated for its optimized structures by DFT. • The structures optimized by a DFT method were compared with the X-ray structures. • The vibration frequency of the title compound was analyzed. [ABSTRACT FROM AUTHOR]