1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one

C114H104Br4F6N6O6 — CID 164966318

About 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one

1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one (PubChem CID 164966318) has the molecular formula C114H104Br4F6N6O6 and a molecular weight of 2087.73 g/mol. Its IUPAC name is 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 164966318
• Molecular Formula: C114H104Br4F6N6O6
• Molecular Weight: 2087.73 g/mol
• Exact Mass: 2082.47
• IUPAC Name: 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2ccc(Br)cc2[C@@H](c2ccccc2C(F)(F)F)C1.C=CC(=O)N1Cc2ccc(Br)cc2[C@@H](c2ccccc2C)C1.C=CC(=O)N1Cc2ccc(Br)cc2[C@H](c2ccccc2C(F)(F)F)C1.C=CC(=O)N1Cc2ccc(Br)cc2[C@H](c2ccccc2C)C1.C=CC(=O)N1Cc2ccccc2[C@@](C)(c2ccccc2)C1.C=CC(=O)N1Cc2ccccc2[C@](C)(c2ccccc2)C1
• InChI: InChI=1S/2C19H15BrF3NO.2C19H18BrNO.2C19H19NO/c2*1-2-18(25)24-10-12-7-8-13(20)9-15(12)16(11-24)14-5-3-4-6-17(14)19(21,22)23;2*1-3-19(22)21-11-14-8-9-15(20)10-17(14)18(12-21)16-7-5-4-6-13(16)2;2*1-3-18(21)20-13-15-9-7-8-12-17(15)19(2,14-20)16-10-5-4-6-11-16/h2*2-9,16H,1,10-11H2;2*3-10,18H,1,11-12H2,2H3;2*3-12H,1,13-14H2,2H3/t2*16-;2*18-;2*19-/m101010/s1
• InChIKey: CNHJRAJULONGFA-NYKGJBOASA-N
• XLogP: 26.13
• TPSA: 121.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2087.73
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one (CID 164966318) is 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccc(Br)cc2[C@@H](c2ccccc2C(F)(F)F)C1.C=CC(=O)N1Cc2ccc(Br)cc2[C@@H](c2ccccc2C)C1.C=CC(=O)N1Cc2ccc(Br)cc2[C@H](c2ccccc2C(F)(F)F)C1.C=CC(=O)N1Cc2ccc(Br)cc2[C@H](c2ccccc2C)C1.C=CC(=O)N1Cc2ccccc2[C@@](C)(c2ccccc2)C1.C=CC(=O)N1Cc2ccccc2[C@](C)(c2ccccc2)C1.

What is the InChIKey of 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is CNHJRAJULONGFA-NYKGJBOASA-N. The full InChI is InChI=1S/2C19H15BrF3NO.2C19H18BrNO.2C19H19NO/c2*1-2-18(25)24-10-12-7-8-13(20)9-15(12)16(11-24)14-5-3-4-6-17(14)19(21,22)23;2*1-3-19(22)21-11-14-8-9-15(20)10-17(14)18(12-21)16-7-5-4-6-13(16)2;2*1-3-18(21)20-13-15-9-7-8-12-17(15)19(2,14-20)16-10-5-4-6-11-16/h2*2-9,16H,1,10-11H2;2*3-10,18H,1,11-12H2,2H3;2*3-12H,1,13-14H2,2H3/t2*16-;2*18-;2*19-/m101010/s1.

What are the key properties of 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one?

1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 2087.73 g/mol, XLogP of 26.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-6-bromo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-4-methyl-4-phenyl-1,3-dihydroisoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164966318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).