2-[4-(3-bromanyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol; butanedioic acid

Systemtic Name: 2-[4-(3-bromanyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol; butanedioic acid Openeye Name: 2-[4-(3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol; succinic acid CAS Name: 2-[4-(3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]ethanol; butanedioic acid IUPAC Name: 2-[4-(3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol; butanedioic acid Traditional Name: 2-[4-(3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]ethanol; succinic acid Formula: C24H28BrFN2O5S MolecularWeight: 555.456923

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)Br.C(CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)Br.C(CC(=O)O)C(=O)O

InChI

InChI=1S/C20H22BrFN2OS.C4H6O4/c21-15-2-4-19-17(12-15)18(24-7-5-23(6-8-24)9-10-25)11-14-1-3-16(22)13-20(14)26-19;5-3(6)1-2-4(7)8/h1-4,12-13,18,25H,5-11H2;1-2H2,(H,5,6)(H,7,8)