[2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-piperidinecarboxylic acid [2-oxo-2-(1H-pyrrol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)isonipecotic acid [2-keto-2-(1H-pyrrol-2-yl)ethyl] ester Formula: C21H24N2O7S MolecularWeight: 448.48946

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)OCC(=O)C4=CC=CN4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)OCC(=O)C4=CC=CN4)OC1

InChI

InChI=1S/C21H24N2O7S/c24-18(17-3-1-8-22-17)14-30-21(25)15-6-9-23(10-7-15)31(26,27)16-4-5-19-20(13-16)29-12-2-11-28-19/h1,3-5,8,13,15,22H,2,6-7,9-12,14H2