(E)-but-2-enedioic acid; 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethanone

Systemtic Name: (E)-but-2-enedioic acid; 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethanone Openeye Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethanone; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperazinyl]ethanone IUPAC Name: (E)-but-2-enedioic acid; 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethanone Traditional Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(6-fluoroindoxazen-3-yl)piperazino]ethanone; fumaric acid Formula: C26H27FN4O6 MolecularWeight: 510.514183

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)CC(=O)N3CCN(CC3)C4=NOC5=C4C=CC(=C5)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CC2=CC=CC=C21)CC(=O)N3CCN(CC3)C4=NOC5=C4C=CC(=C5)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H23FN4O2.C4H4O4/c23-18-5-6-19-20(13-18)29-24-22(19)27-11-9-26(10-12-27)21(28)15-25-8-7-16-3-1-2-4-17(16)14-25;5-3(6)1-2-4(7)8/h1-6,13H,7-12,14-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+