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

Systemtic Name: methyl 3-[[4-(2,5-dimethylpyrazol-3-yl)carbonyl-7-oxidanylidene-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(2,5-dimethylpyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 3-[[4-[(2,5-dimethyl-3-pyrazolyl)-oxomethyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(2,5-dimethylpyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 3-[[4-(2,5-dimethylpyrazole-3-carbonyl)-7-keto-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C20H24N4O4 MolecularWeight: 384.42896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC)C

Isomeric SMILES

CC1=NN(C(=C1)C(=O)N2CCC(=O)N(CC2)CC3=CC=CC(=C3)C(=O)OC)C

InChI

InChI=1S/C20H24N4O4/c1-14-11-17(22(2)21-14)19(26)23-8-7-18(25)24(10-9-23)13-15-5-4-6-16(12-15)20(27)28-3/h4-6,11-12H,7-10,13H2,1-3H3