N-[(6aS,8S)-2-bromanyl-6,12-bis(oxidanylidene)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanyl-benzamide

Systemtic Name: N-[(6aS,8S)-2-bromanyl-6,12-bis(oxidanylidene)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanyl-benzamide Openeye Name: N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanyl-benzamide CAS Name: N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-(methylthio)benzamide IUPAC Name: N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide Traditional Name: N-[(6aS,8S)-2-bromo-6,12-diketo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-(methylthio)benzamide Formula: C22H22BrN3O4S MolecularWeight: 504.39678

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)NC2CCN3C(C2)C(=O)NC4=C(C3=O)C=C(C=C4)Br

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)N[C@H]2CCN3[C@@H](C2)C(=O)NC4=C(C3=O)C=C(C=C4)Br

InChI

InChI=1S/C22H22BrN3O4S/c1-30-19-11-14(31-2)4-5-15(19)20(27)24-13-7-8-26-18(10-13)21(28)25-17-6-3-12(23)9-16(17)22(26)29/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H,24,27)(H,25,28)/t13-,18-/m0/s1