2-Bromo-2-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide

In the title compound C14H14BrNO3, the coumarin ring system is almost planar (r.m.s. deviation = 0.008 Å) and an intra­molecular C—H⋯O inter­action generates an S(6) ring. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, with the C=O unit of the coumarin ring system acting as the acceptor group, generating [010] C(8) chains. The chain connectivity is reinforced by two C—H⋯O inter­actions

N,N′-(1,4-Phenyl­ene)bis­(2-bromo-2-methyl­propanamide)

The mol­ecular structure of the title compound, C14H18Br2N2O2, has one half-mol­ecule in the asymmetric unit. The mol­ecule has a crystallographic inversion centre in the middle of the benzene ring. The C—C—N—C torsion angle between the benzene ring and the bromo­amide group is 149.2 (7)°. The crystal is stabilized by a strong inter­molecular N—H⋯O bond and weak C—H⋯O inter­actions. These contacts give rise to a three-dimensional network

2-Oxo-4-trifluoro­meth­yl-2H-chromen-7-yl 2-bromo-2-methyl­propano­ate

In the title compound, C14H10BrF3O4, the coumarin ring system is almost plannar (r.m.s. deviation = 0.025 Å) and a short C—H⋯F contact occurs. The propano­ate fragment is orientated almost perpendicular to the ring [dihedral angle = 71.80 (12)°]. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, generating [100] chains

Studies on the DFT calculations and molecular docking of versatile molecular sensor 1-(6-Aminopyridin-2-yl) -3-(4-nitrophenyl) urea

ABSTRACT: The chemical 1-(6-Aminopyridin-2-yl) -3-(4-nitrophenyl) urea abbreviated as (APNU) were synthesized by using diamino pyridine and 4-nitrophenylisocyanate, the synthesized crystal crystallizes in Triclinic system with Pī Space group, with parameters as a = 7.138 (4), b = 7.626 (5), c = 15.261 (10), α=80. 040° (12) β = 89.480° (14), γ=86. 653° (13) and volume V = 816.79 (13) Å3. Single crystal XRD reveals that the versatile sensor having N-H ... O and N ... O interactions which imparts more stabilization to the molecule, that was proved by FT-IR, Raman, NMR and mass spectral studies. The optimized molecular structure, vibrational analysis, electronic properties of title compound was calculated by using density functional theory (DFT) Method. The structure of the synthesized compound resembles with active NAMPT (Nicotinamide Phosphoribosyl transferase) protein to investigate the bio molecular interactions. This resemblance is helpful in calculating the activities of newly designed inhibitors on the basis of docking scores through Molecular docking studies