6-[2,3-bis(oxidanyl)propyl]-2-cyclopropyl-4-(3-fluorophenyl)-1-oxidanylidene-isoquinoline-3-carbonitrile

Systemtic Name: 6-[2,3-bis(oxidanyl)propyl]-2-cyclopropyl-4-(3-fluorophenyl)-1-oxidanylidene-isoquinoline-3-carbonitrile Openeye Name: 2-cyclopropyl-6-(2,3-dihydroxypropyl)-4-(3-fluorophenyl)-1-oxo-isoquinoline-3-carbonitrile CAS Name: 2-cyclopropyl-6-(2,3-dihydroxypropyl)-4-(3-fluorophenyl)-1-oxo-3-isoquinolinecarbonitrile IUPAC Name: 2-cyclopropyl-6-(2,3-dihydroxypropyl)-4-(3-fluorophenyl)-1-oxoisoquinoline-3-carbonitrile Traditional Name: 2-cyclopropyl-4-(3-fluorophenyl)-6-glyceryl-1-keto-isoquinoline-3-carbonitrile Formula: C22H19FN2O3 MolecularWeight: 378.396263

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1N2C(=C(C3=C(C2=O)C=CC(=C3)CC(CO)O)C4=CC(=CC=C4)F)C#N

Isomeric SMILES

C1CC1N2C(=C(C3=C(C2=O)C=CC(=C3)CC(CO)O)C4=CC(=CC=C4)F)C#N

InChI

InChI=1S/C22H19FN2O3/c23-15-3-1-2-14(10-15)21-19-9-13(8-17(27)12-26)4-7-18(19)22(28)25(16-5-6-16)20(21)11-24/h1-4,7,9-10,16-17,26-27H,5-6,8,12H2