[4-[9-(3,4-dimethoxyphenyl)-7-oxidanylidene-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] ethanoate

Systemtic Name: [4-[9-(3,4-dimethoxyphenyl)-7-oxidanylidene-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] ethanoate Openeye Name: [4-[9-(3,4-dimethoxyphenyl)-7-oxo-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate CAS Name: acetic acid [4-[9-(3,4-dimethoxyphenyl)-7-oxo-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] ester IUPAC Name: [4-[9-(3,4-dimethoxyphenyl)-7-oxo-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate Traditional Name: acetic acid [4-[9-(3,4-dimethoxyphenyl)-7-keto-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] ester Formula: C29H28N2O5 MolecularWeight: 484.54302

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2)C5=CC(=C(C=C5)OC)OC

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2)C5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C29H28N2O5/c1-17(32)36-21-11-8-18(9-12-21)29-28-24(30-22-6-4-5-7-23(22)31-29)14-20(15-25(28)33)19-10-13-26(34-2)27(16-19)35-3/h4-14,16,20,28-31H,15H2,1-3H3