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

Systemtic Name: [(2S)-1-[(4-methylphenyl)methylamino]-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [(1S)-1-methyl-2-oxo-2-(p-tolylmethylamino)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-methylphenyl)methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(4-methylphenyl)methylamino]-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-[(4-methylbenzyl)amino]ethyl] ester Formula: C21H22ClNO5 MolecularWeight: 403.85608

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClNO5/c1-13-4-6-15(7-5-13)12-23-20(24)14(2)28-21(25)16-10-17(22)19-18(11-16)26-8-3-9-27-19/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,23,24)/t14-/m0/s1