[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone

C25H23ClFNO3 — CID 92772421

About [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone

[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (PubChem CID 92772421) has the molecular formula C25H23ClFNO3 and a molecular weight of 439.91 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
• PubChem CID: 92772421
• Molecular Formula: C25H23ClFNO3
• Molecular Weight: 439.91 g/mol
• Exact Mass: 439.14
• IUPAC Name: [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
• SMILES: COc1cc2c(cc1OC)[C@H](c1c(F)cccc1Cl)N(C(=O)c1ccc(C)cc1)CC2
• InChI: InChI=1S/C25H23ClFNO3/c1-15-7-9-16(10-8-15)25(29)28-12-11-17-13-21(30-2)22(31-3)14-18(17)24(28)23-19(26)5-4-6-20(23)27/h4-10,13-14,24H,11-12H2,1-3H3/t24-/m1/s1
• InChIKey: IVUINMAWSIMIKU-XMMPIXPASA-N
• XLogP: 5.59
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.91
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?

The IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (CID 92772421) is [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is COc1cc2c(cc1OC)[C@H](c1c(F)cccc1Cl)N(C(=O)c1ccc(C)cc1)CC2.

What is the InChIKey of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?

The InChIKey is IVUINMAWSIMIKU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23ClFNO3/c1-15-7-9-16(10-8-15)25(29)28-12-11-17-13-21(30-2)22(31-3)14-18(17)24(28)23-19(26)5-4-6-20(23)27/h4-10,13-14,24H,11-12H2,1-3H3/t24-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?

[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 439.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 92772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).