methyl 4-[4-(1,4-diazepan-1-ylcarbonyl)-2-nitro-phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: methyl 4-[4-(1,4-diazepan-1-ylcarbonyl)-2-nitro-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitro-phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[1,4-diazepan-1-yl(oxo)methyl]-2-nitrophenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-nitrophenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-(1,4-diazepane-1-carbonyl)-2-nitro-phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C19H27N5O5 MolecularWeight: 405.44818

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCCNCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCCNCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H27N5O5/c1-29-19(26)23-10-3-9-21(12-13-23)16-5-4-15(14-17(16)24(27)28)18(25)22-8-2-6-20-7-11-22/h4-5,14,20H,2-3,6-13H2,1H3