(E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-(3-chloranyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine Openeye Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine Traditional Name: 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine; fumaric acid Formula: C34H33ClF2N2O8S MolecularWeight: 703.149226

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1N(CCN(C1)C2C3=C(SC4=C(C2)C=CC(=C4)F)C=CC(=C3)Cl)CCC5=CC=C(C=C5)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H25ClF2N2S.2C4H4O4/c27-20-4-8-25-23(16-20)24(15-19-3-7-22(29)17-26(19)32-25)31-13-11-30(12-14-31)10-9-18-1-5-21(28)6-2-18;2*5-3(6)1-2-4(7)8/h1-8,16-17,24H,9-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+