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

Systemtic Name: (E)-but-2-enedioic acid; 1-[3-chloranyl-2,9-bis(fluoranyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-[(4-fluorophenyl)methyl]piperazine Openeye Name: 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine Traditional Name: 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(4-fluorobenzyl)piperazine; fumaric acid Formula: C29H26ClF3N2O4S MolecularWeight: 591.04095

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=CC(=C(C=C35)Cl)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=CC(=C(C=C35)Cl)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H22ClF3N2S.C4H4O4/c26-21-13-20-23(11-17-3-6-19(28)12-24(17)32-25(20)14-22(21)29)31-9-7-30(8-10-31)15-16-1-4-18(27)5-2-16;5-3(6)1-2-4(7)8/h1-6,12-14,23H,7-11,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+