6-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

Systemtic Name: 6-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Openeye Name: 6-(3-bromo-5-ethoxy-4-methoxy-phenyl)-9-(2-thienyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one CAS Name: 6-(3-bromo-5-ethoxy-4-methoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one IUPAC Name: 6-(3-bromo-5-ethoxy-4-methoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Traditional Name: 6-(3-bromo-5-ethoxy-4-methoxy-phenyl)-9-(2-thienyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Formula: C26H25BrN2O3S MolecularWeight: 525.4573

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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=CS5)Br)OC

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2)C5=CC=CS5)Br)OC

InChI

InChI=1S/C26H25BrN2O3S/c1-3-32-22-14-16(11-17(27)26(22)31-2)25-24-20(28-18-7-4-5-8-19(18)29-25)12-15(13-21(24)30)23-9-6-10-33-23/h4-12,14-15,24-25,28-29H,3,13H2,1-2H3