(4-nitrophenyl)methyl 12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate Openeye Name: (4-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate CAS Name: 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate Traditional Name: 12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid (4-nitrobenzyl) ester Formula: C21H19N3O5 MolecularWeight: 393.39266

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NC3=C(C=CC(=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N2CC1

Isomeric SMILES

C1CCC2=NC3=C(C=CC(=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N2CC1

InChI

InChI=1S/C21H19N3O5/c25-20-17-10-7-15(12-18(17)22-19-4-2-1-3-11-23(19)20)21(26)29-13-14-5-8-16(9-6-14)24(27)28/h5-10,12H,1-4,11,13H2