[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [3-(cyanomethyl)-4-oxo-2-quinazolinyl]methyl ester IUPAC Name: [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [3-(cyanomethyl)-4-keto-quinazolin-2-yl]methyl ester Formula: C24H23N5O5 MolecularWeight: 461.46992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4C(=O)N3CC#N)[N+](=O)[O-]

InChI

InChI=1S/C24H23N5O5/c25-11-14-28-22(26-19-8-4-3-7-18(19)23(28)30)16-34-24(31)17-9-10-20(21(15-17)29(32)33)27-12-5-1-2-6-13-27/h3-4,7-10,15H,1-2,5-6,12-14,16H2