(7-chloranyl-4-oxidanylidene-1H-quinazolin-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (7-chloranyl-4-oxidanylidene-1H-quinazolin-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (7-chloro-4-oxo-1H-quinazolin-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (7-chloro-4-oxo-1H-quinazolin-2-yl)methyl ester IUPAC Name: (7-chloro-4-oxo-1H-quinazolin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (7-chloro-4-keto-1H-quinazolin-2-yl)methyl ester Formula: C22H21ClN4O5 MolecularWeight: 456.87894

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=NC(=O)C4=C(N3)C=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=NC(=O)C4=C(N3)C=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H21ClN4O5/c23-15-6-7-16-17(12-15)24-20(25-21(16)28)13-32-22(29)14-5-8-18(19(11-14)27(30)31)26-9-3-1-2-4-10-26/h5-8,11-12H,1-4,9-10,13H2,(H,24,25,28)