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

Systemtic Name: [(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [(1S)-1-methyl-2-(4-methylanilino)-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-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylanilino)-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-keto-1-methyl-2-(p-toluidino)ethyl] ester Formula: C20H20ClNO5 MolecularWeight: 389.8295

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C20H20ClNO5/c1-12-4-6-15(7-5-12)22-19(23)13(2)27-20(24)14-10-16(21)18-17(11-14)25-8-3-9-26-18/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,22,23)/t13-/m0/s1