5-[[1-(5-bromanyl-2-oxidanyl-phenyl)-4-methyl-2-oxidanyl-2-(trifluoromethyl)pent-4-enyl]amino]-2H-isoquinolin-1-one

Systemtic Name: 5-[[1-(5-bromanyl-2-oxidanyl-phenyl)-4-methyl-2-oxidanyl-2-(trifluoromethyl)pent-4-enyl]amino]-2H-isoquinolin-1-one Openeye Name: 5-[[1-(5-bromo-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enyl]amino]-2H-isoquinolin-1-one CAS Name: 5-[[1-(5-bromo-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enyl]amino]-2H-isoquinolin-1-one IUPAC Name: 5-[[1-(5-bromo-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enyl]amino]-2H-isoquinolin-1-one Traditional Name: 5-[[1-(5-bromo-2-hydroxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enyl]amino]isocarbostyril Formula: C22H20BrF3N2O3 MolecularWeight: 497.30501

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CC(C(C1=C(C=CC(=C1)Br)O)NC2=CC=CC3=C2C=CNC3=O)(C(F)(F)F)O

Isomeric SMILES

CC(=C)CC(C(C1=C(C=CC(=C1)Br)O)NC2=CC=CC3=C2C=CNC3=O)(C(F)(F)F)O

InChI

InChI=1S/C22H20BrF3N2O3/c1-12(2)11-21(31,22(24,25)26)19(16-10-13(23)6-7-18(16)29)28-17-5-3-4-15-14(17)8-9-27-20(15)30/h3-10,19,28-29,31H,1,11H2,2H3,(H,27,30)