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

Systemtic Name: 3-[(E)-3-azanyloct-2-enoyl]-6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one Openeye Name: 3-[(E)-3-aminooct-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one CAS Name: 3-[(E)-3-amino-1-oxooct-2-enyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-1-isoquinolinone IUPAC Name: 3-[(E)-3-aminooct-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one Traditional Name: 3-[(E)-3-aminooct-2-enoyl]-6-bromo-2-(4-mesylbenzyl)-4-phenyl-isocarbostyril Formula: C31H31BrN2O4S MolecularWeight: 607.55784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=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

CCCCC/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/C31H31BrN2O4S/c1-3-4-6-11-24(33)19-28(35)30-29(22-9-7-5-8-10-22)27-18-23(32)14-17-26(27)31(36)34(30)20-21-12-15-25(16-13-21)39(2,37)38/h5,7-10,12-19H,3-4,6,11,20,33H2,1-2H3/b24-19+