4-[[4-(3-methyl-2-nitro-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3-methyl-2-nitro-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3-methyl-2-nitro-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(3-methyl-2-nitrophenyl)-oxomethyl]-1,4-diazepan-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(3-methyl-2-nitrobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-methyl-2-nitro-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile Formula: C21H22N4O3 MolecularWeight: 378.42438

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H22N4O3/c1-16-4-2-5-19(20(16)25(27)28)21(26)24-11-3-10-23(12-13-24)15-18-8-6-17(14-22)7-9-18/h2,4-9H,3,10-13,15H2,1H3