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

Systemtic Name: [(2R)-1-[(4-ethanoylphenyl)amino]-1-oxidanylidene-propan-2-yl] 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: [(1R)-2-(4-acetylanilino)-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 [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(4-acetylanilino)-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 [(1R)-2-(4-acetylanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H20ClNO6 MolecularWeight: 417.8396

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C(=O)C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

C[C@H](C(=O)NC1=CC=C(C=C1)C(=O)C)OC(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C21H20ClNO6/c1-12(24)14-4-6-16(7-5-14)23-20(25)13(2)29-21(26)15-10-17(22)19-18(11-15)27-8-3-9-28-19/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,23,25)/t13-/m1/s1