[2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate

Systemtic Name: [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-fluoro-anilino]-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid [2-[N-(2-cyanoethyl)-4-fluoro-anilino]-2-keto-ethyl] ester Formula: C22H21FN4O6 MolecularWeight: 456.423743

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N(CCC#N)C3=CC=C(C=C3)F

Isomeric SMILES

C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)N(CCC#N)C3=CC=C(C=C3)F

InChI

InChI=1S/C22H21FN4O6/c23-16-2-4-17(5-3-16)26(9-1-8-24)21(28)15-33-22(29)19-14-18(27(30)31)6-7-20(19)25-10-12-32-13-11-25/h2-7,14H,1,9-13,15H2