ethyl 4-[[(9S,10S,11aS)-9-oxidanyl-5-oxidanylidene-7,8,9,10,11,11a-hexahydroazepino[2,1-a]isoindol-10-yl]amino]benzoate

Systemtic Name: ethyl 4-[[(9S,10S,11aS)-9-oxidanyl-5-oxidanylidene-7,8,9,10,11,11a-hexahydroazepino[2,1-a]isoindol-10-yl]amino]benzoate Openeye Name: ethyl 4-[[(9S,10S,11aS)-9-hydroxy-5-oxo-7,8,9,10,11,11a-hexahydroazepino[2,1-a]isoindol-10-yl]amino]benzoate CAS Name: 4-[[(9S,10S,11aS)-9-hydroxy-5-oxo-7,8,9,10,11,11a-hexahydroazepino[2,1-a]isoindol-10-yl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(9S,10S,11aS)-9-hydroxy-5-oxo-7,8,9,10,11,11a-hexahydroazepino[2,1-a]isoindol-10-yl]amino]benzoate Traditional Name: 4-[[(9S,10S,11aS)-9-hydroxy-5-keto-7,8,9,10,11,11a-hexahydroazepin[2,1-a]isoindol-10-yl]amino]benzoic acid ethyl ester Formula: C22H24N2O4 MolecularWeight: 380.43696

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC2CC3C4=CC=CC=C4C(=O)N3CCC2O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N[C@H]2C[C@H]3C4=CC=CC=C4C(=O)N3CC[C@@H]2O

InChI

InChI=1S/C22H24N2O4/c1-2-28-22(27)14-7-9-15(10-8-14)23-18-13-19-16-5-3-4-6-17(16)21(26)24(19)12-11-20(18)25/h3-10,18-20,23,25H,2,11-13H2,1H3/t18-,19-,20-/m0/s1