methyl 3-[[4-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[4-[(3,5-dimethyl-1H-pyrrol-2-yl)-oxomethyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-keto-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=C(N1)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC)C

InChI

InChI=1S/C21H25N3O4/c1-14-11-15(2)22-19(14)20(26)23-8-7-18(25)24(10-9-23)13-16-5-4-6-17(12-16)21(27)28-3/h4-6,11-12,22H,7-10,13H2,1-3H3