methyl 3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbonyl]-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbonyl]-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)-oxomethyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[4-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7-keto-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C21H24N4O4 MolecularWeight: 396.43966

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)C3=NNC(=C3)C4CC4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2CCN(CCC2=O)C(=O)C3=NNC(=C3)C4CC4

InChI

InChI=1S/C21H24N4O4/c1-29-21(28)16-4-2-3-14(11-16)13-25-10-9-24(8-7-19(25)26)20(27)18-12-17(22-23-18)15-5-6-15/h2-4,11-12,15H,5-10,13H2,1H3,(H,22,23)