(phenylmethyl) 4-(2-nitro-4-piperazin-1-ylcarbonyl-phenyl)-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(2-nitro-4-piperazin-1-ylcarbonyl-phenyl)-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[2-nitro-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[2-nitro-4-[oxo(1-piperazinyl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[2-nitro-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-nitro-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C24H29N5O5 MolecularWeight: 467.51756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)OCC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)N4CCNCC4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=O)OCC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)N4CCNCC4)[N+](=O)[O-]

InChI

InChI=1S/C24H29N5O5/c30-23(27-13-9-25-10-14-27)20-7-8-21(22(17-20)29(32)33)26-11-4-12-28(16-15-26)24(31)34-18-19-5-2-1-3-6-19/h1-3,5-8,17,25H,4,9-16,18H2