[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

Systemtic Name: [(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate CAS Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Traditional Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H22ClNO6 MolecularWeight: 419.85548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)C(C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)[C@H](C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C21H22ClNO6/c1-10-17(12(3)24)11(2)23-18(10)19(25)13(4)29-21(26)14-8-15(22)20-16(9-14)27-6-5-7-28-20/h8-9,13,23H,5-7H2,1-4H3/t13-/m0/s1