(E)-but-2-enedioic acid; 2-(4-cyclohexylpiperazin-1-yl)-3-(4-fluorophenyl)-5H-1-benzazepine

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-cyclohexylpiperazin-1-yl)-3-(4-fluorophenyl)-5H-1-benzazepine Openeye Name: 2-(4-cyclohexylpiperazin-1-yl)-3-(4-fluorophenyl)-5H-1-benzazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(4-cyclohexyl-1-piperazinyl)-3-(4-fluorophenyl)-5H-1-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 2-(4-cyclohexylpiperazin-1-yl)-3-(4-fluorophenyl)-5H-1-benzazepine Traditional Name: 2-(4-cyclohexylpiperazino)-3-(4-fluorophenyl)-5H-1-benzazepine; fumaric acid Formula: C30H34FN3O4 MolecularWeight: 519.607063

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2CCN(CC2)C3=NC4=CC=CC=C4CC=C3C5=CC=C(C=C5)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCC(CC1)N2CCN(CC2)C3=NC4=CC=CC=C4CC=C3C5=CC=C(C=C5)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H30FN3.C4H4O4/c27-22-13-10-20(11-14-22)24-15-12-21-6-4-5-9-25(21)28-26(24)30-18-16-29(17-19-30)23-7-2-1-3-8-23;5-3(6)1-2-4(7)8/h4-6,9-11,13-15,23H,1-3,7-8,12,16-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+