3-(aminomethyl)-4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxidanylidene-isoquinoline-6-carboxylic acid

Systemtic Name: 3-(aminomethyl)-4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxidanylidene-isoquinoline-6-carboxylic acid Openeye Name: 3-(aminomethyl)-4-(3-fluorophenyl)-2-isobutyl-1-oxo-isoquinoline-6-carboxylic acid CAS Name: 3-(aminomethyl)-4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-isoquinolinecarboxylic acid IUPAC Name: 3-(aminomethyl)-4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylic acid Traditional Name: 3-(aminomethyl)-4-(3-fluorophenyl)-2-isobutyl-1-keto-isoquinoline-6-carboxylic acid Formula: C21H21FN2O3 MolecularWeight: 368.401443

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)C(=O)O)C3=CC(=CC=C3)F)CN

Isomeric SMILES

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)C(=O)O)C3=CC(=CC=C3)F)CN

InChI

InChI=1S/C21H21FN2O3/c1-12(2)11-24-18(10-23)19(13-4-3-5-15(22)8-13)17-9-14(21(26)27)6-7-16(17)20(24)25/h3-9,12H,10-11,23H2,1-2H3,(H,26,27)