3-[(4-fluorophenyl)amino]-2-(4-methylphenyl)carbonyl-4-(2-nitrophenyl)sulfanyl-isoquinolin-1-one

Systemtic Name: 3-[(4-fluorophenyl)amino]-2-(4-methylphenyl)carbonyl-4-(2-nitrophenyl)sulfanyl-isoquinolin-1-one Openeye Name: 3-(4-fluoroanilino)-2-(4-methylbenzoyl)-4-(2-nitrophenyl)sulfanyl-isoquinolin-1-one CAS Name: 3-(4-fluoroanilino)-2-[(4-methylphenyl)-oxomethyl]-4-[(2-nitrophenyl)thio]-1-isoquinolinone IUPAC Name: 3-(4-fluoroanilino)-2-(4-methylbenzoyl)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one Traditional Name: 3-(4-fluoroanilino)-4-[(2-nitrophenyl)thio]-2-p-toluoyl-isocarbostyril Formula: C29H20FN3O4S MolecularWeight: 525.550203

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC=CC=C3C2=O)SC4=CC=CC=C4[N+](=O)[O-])NC5=CC=C(C=C5)F

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC=CC=C3C2=O)SC4=CC=CC=C4[N+](=O)[O-])NC5=CC=C(C=C5)F

InChI

InChI=1S/C29H20FN3O4S/c1-18-10-12-19(13-11-18)28(34)32-27(31-21-16-14-20(30)15-17-21)26(22-6-2-3-7-23(22)29(32)35)38-25-9-5-4-8-24(25)33(36)37/h2-17,31H,1H3