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

Systemtic Name: [2-(1,2-oxazol-3-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(isoxazol-3-ylamino)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(3-isoxazolylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(isoxazol-3-ylamino)-2-keto-ethyl] ester Formula: C18H20N4O6 MolecularWeight: 388.3746

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O6/c23-17(19-16-7-10-28-20-16)12-27-18(24)13-5-6-14(15(11-13)22(25)26)21-8-3-1-2-4-9-21/h5-7,10-11H,1-4,8-9,12H2,(H,19,20,23)