(E)-but-2-enedioic acid; 5-fluoranyl-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline

Systemtic Name: (E)-but-2-enedioic acid; 5-fluoranyl-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline Openeye Name: 5-fluoro-3,3-dimethyl-1-(3-quinolyl)-4H-isoquinoline; fumaric acid CAS Name: (E)-2-butenedioic acid; 5-fluoro-3,3-dimethyl-1-(3-quinolinyl)-4H-isoquinoline IUPAC Name: (E)-but-2-enedioic acid; 5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline Traditional Name: 5-fluoro-3,3-dimethyl-1-(3-quinolyl)-4H-isoquinoline; fumaric acid Formula: C24H21FN2O4 MolecularWeight: 420.432943

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(C=CC=C2F)C(=N1)C3=CC4=CC=CC=C4N=C3)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1(CC2=C(C=CC=C2F)C(=N1)C3=CC4=CC=CC=C4N=C3)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H17FN2.C4H4O4/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14;5-3(6)1-2-4(7)8/h3-10,12H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+