In the two mol-ecules of the asymmetric unit of the title compound, C(12)H(11)N(3)O(4), the seven-membered diazepine ring adopts a boat conformation (with the two phenyl-ene C atoms representing the stern and the methine C atom the prow). The five-membered pyrrole ring, which has an envelope conformation, makes dihedral angles of 60.47 (10) and 54.69 (9)° with the benzene ring of the benzodiaze...

In the title compound, C(20)H(15)N(3)O, the diazepine ring adopts a boat conformation. The dihedral angle between pyridine and benzene rings is 55.2 (1)°. The benzoyl phenyl ring forms dihedral angles of 49.4 (1) and 75.9 (1)°, respectively, with the pyridine and benzene rings. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of C-H⋯N hydrogen bonds.

Two families of regioisomeric 1,4-benzodiazepines, 4-benzyl-3H-benzo[e][1,4]diazepin-5-ones and 4-benzoyl-4,5-dihydro-3H-benzo[e][1,4]diazepines, have been synthesized through a similar Ugi/reduction cyclization sequence. Their conformation and stability depend on the position of the tautomeric imine/enamine equilibrium present in the diazepine nucleus, which in turn depends on the relative pos...

CD spectra of a series of 5-aryl-7-chloro-l,3,4,5-tetrahydro2H-l,4-benzodiazepin-2-one derivatives having different substituents at positions 1, 3, 4, and 5 were studied. The absolute eonfiguration at C-5 of two homochiral analogues, 1 and 2, having enantiomorphous ring conformations was determined on the basis of chiroptical correlations and theoretical calculations. The latter have shown that...

The structure, energetics, and aromaticity of c.a. 100 constitutional isomers tautomers pyrido[m,n]diazepines (m = 1, 2; n 2, 3, 4, 5; m ≠ n) were studied at the B3LYP/cc-pVTZ level. pyrido[1,3]diazepines appear most, while pyrido[2,4]diazepines are least stable (ca. 26 kcal/mol). In pyrido[1,n]diazepine group (n 2–5), [1,5] higher in energy by ca. 4.5 kcal/mol [1,4] ones 7 kcal/mol, pyrido[1,2...

BACKGROUND 1,4-Diazepine derivatives are the seven membered, nitrogen containing heterocyclic ring systems possessing a wide range of therapeutic applications. 1,4-Diazepines attracted the attention of chemists and druggists due to their biological and medicinal properties, such as antimicrobial, anti-HIV and anticancer activities. Herein, we report the preparation, crystal structure determined...

In the title compound, C(17)H(14)N(2)O(4), the seven-membered ring adopts a boat conformation, and the two benzene rings make a dihedral angle of 45.22 (5)°. The crystal packing is stabilized by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds.

A new series of substituted 8-fluro-4H-pyrimido[2,1-b] [1,3]benzothiazole-4-ones () substituted 7-methyl-4H-isoxazolo[2,3-a]pyrimidin-4-ones, and substituted 2-methyl-5,6,7,8-tetrahydro-9H-isoxazolo[2,3-a]pyridopyrimidin-9-ones, compounds I-VII, have been prepared via condensation of beta-keto esters with 2-aminopyridine derivatives, in the presence of polyphosphoric acid. The same technique ha...

The title compound, C(18)H(15)ClN(2)O(2), is a potential human immunodeficiency virus type-1 (HIV-1) non-nucleoside reverse transcriptase inhibitor. The pyrrolidine ring adopts an envelope and the diazepine ring a boat conformation. In the crystal structure, two isomers (R and S) form centrosymmetric dimers via N-H⋯O hydrogen bonds.

The title compound, C(25)H(23)N(3)O, features a benzene ring fused with a seven-membered 1,4-diazepine ring; the latter ring adopts a boat conformation with the (dimethyl-amino)methyl-bearing C atom as the prow and the fused-ring C atoms as the stern. There are two independent mol-ecules in the asymmetric unit with similar conformations.