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

Systemtic Name: (E)-but-2-enedioic acid; 3-(4-fluorophenyl)-2-(4-propylpiperazin-1-yl)-5H-1-benzazepine Openeye Name: 3-(4-fluorophenyl)-2-(4-propylpiperazin-1-yl)-5H-1-benzazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-(4-fluorophenyl)-2-(4-propyl-1-piperazinyl)-5H-1-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 3-(4-fluorophenyl)-2-(4-propylpiperazin-1-yl)-5H-1-benzazepine Traditional Name: 3-(4-fluorophenyl)-2-(4-propylpiperazino)-5H-1-benzazepine; fumaric acid Formula: C27H30FN3O4 MolecularWeight: 479.543203

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1CCN(CC1)C2=NC3=CC=CC=C3CC=C2C4=CC=C(C=C4)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1CCN(CC1)C2=NC3=CC=CC=C3CC=C2C4=CC=C(C=C4)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H26FN3.C4H4O4/c1-2-13-26-14-16-27(17-15-26)23-21(18-7-10-20(24)11-8-18)12-9-19-5-3-4-6-22(19)25-23;5-3(6)1-2-4(7)8/h3-8,10-12H,2,9,13-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+