methyl 3-nitro-5-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzoate

Systemtic Name: methyl 3-nitro-5-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzoate Openeye Name: methyl 3-(4-benzyl-1,4-diazepane-1-carbonyl)-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[4-(phenylmethyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-(4-benzyl-1,4-diazepane-1-carbonyl)-5-nitrobenzoate Traditional Name: 3-(4-benzyl-1,4-diazepane-1-carbonyl)-5-nitro-benzoic acid methyl ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5/c1-29-21(26)18-12-17(13-19(14-18)24(27)28)20(25)23-9-5-8-22(10-11-23)15-16-6-3-2-4-7-16/h2-4,6-7,12-14H,5,8-11,15H2,1H3