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

Systemtic Name: 3-[(E)-3-azanylbut-2-enoyl]-6-bromanyl-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one Openeye Name: 3-[(E)-3-aminobut-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-isoquinolin-1-one CAS Name: 3-[(E)-3-amino-1-oxobut-2-enyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenyl-1-isoquinolinone IUPAC Name: 3-[(E)-3-aminobut-2-enoyl]-6-bromo-2-[(4-methylsulfonylphenyl)methyl]-4-phenylisoquinolin-1-one Traditional Name: 3-[(E)-3-aminobut-2-enoyl]-6-bromo-2-(4-mesylbenzyl)-4-phenyl-isocarbostyril Formula: C27H23BrN2O4S MolecularWeight: 551.45152

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Descriptors Computed from Structure

Canonical SMILES:

CC(=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

C/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/C27H23BrN2O4S/c1-17(29)14-24(31)26-25(19-6-4-3-5-7-19)23-15-20(28)10-13-22(23)27(32)30(26)16-18-8-11-21(12-9-18)35(2,33)34/h3-15H,16,29H2,1-2H3/b17-14+