6-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-9-(3,4-dimethoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

Systemtic Name: 6-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-9-(3,4-dimethoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Openeye Name: 6-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-9-(3,4-dimethoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one CAS Name: 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(3,4-dimethoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one IUPAC Name: 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(3,4-dimethoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Traditional Name: 6-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-9-(3,4-dimethoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Formula: C29H29BrN2O5 MolecularWeight: 565.45496

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2)C5=CC(=C(C=C5)OC)OC)Br)O

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2)C5=CC(=C(C=C5)OC)OC)Br)O

InChI

InChI=1S/C29H29BrN2O5/c1-4-37-26-15-18(11-19(30)29(26)34)28-27-22(31-20-7-5-6-8-21(20)32-28)12-17(13-23(27)33)16-9-10-24(35-2)25(14-16)36-3/h5-12,14-15,17,27-28,31-32,34H,4,13H2,1-3H3