[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C22H23N3O7 MolecularWeight: 441.43392

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O7/c26-21(23-16-6-8-19-20(12-16)32-14-31-19)13-30-22(27)15-5-7-17(18(11-15)25(28)29)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10,13-14H2,(H,23,26)