3-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one

Systemtic Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one Openeye Name: 5-allyl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzo[b][1,4]benzothiazepin-6-one CAS Name: 3-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-5-prop-2-enyl-6-benzo[b][1,4]benzothiazepinone IUPAC Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one Traditional Name: 5-allyl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzo[b][1,4]benzothiazepin-6-one Formula: C26H22N2O2S MolecularWeight: 426.53008

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C2=C(C=CC(=C2)C(=O)N3CCC4=CC=CC=C4C3)SC5=CC=CC=C5C1=O

Isomeric SMILES

C=CCN1C2=C(C=CC(=C2)C(=O)N3CCC4=CC=CC=C4C3)SC5=CC=CC=C5C1=O

InChI

InChI=1S/C26H22N2O2S/c1-2-14-28-22-16-19(25(29)27-15-13-18-7-3-4-8-20(18)17-27)11-12-24(22)31-23-10-6-5-9-21(23)26(28)30/h2-12,16H,1,13-15,17H2