3-[(E)-3-azanylpent-2-enoyl]-6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one

Systemtic Name: 3-[(E)-3-azanylpent-2-enoyl]-6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one Openeye Name: 3-[(E)-3-aminopent-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one CAS Name: 3-[(E)-3-amino-1-oxopent-2-enyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-1-isoquinolinone IUPAC Name: 3-[(E)-3-aminopent-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one Traditional Name: 3-[(E)-3-aminopent-2-enoyl]-6-bromo-2-(4-mesylbenzyl)-4-phenyl-isocarbostyril Formula: C28H25BrN2O4S MolecularWeight: 565.4781

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=CC=C4)N

Isomeric SMILES

CC/C(=C\C(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC=CC=C4)/N

InChI

InChI=1S/C28H25BrN2O4S/c1-3-21(30)16-25(32)27-26(19-7-5-4-6-8-19)24-15-20(29)11-14-23(24)28(33)31(27)17-18-9-12-22(13-10-18)36(2,34)35/h4-16H,3,17,30H2,1-2H3/b21-16+