2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H23ClFNO3 — CID 42905411

About 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 42905411) has the molecular formula C25H23ClFNO3 and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 42905411
• Molecular Formula: C25H23ClFNO3
• Molecular Weight: 439.91 g/mol
• Exact Mass: 439.14
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cc1c(F)cccc1Cl)CC2
• InChI: InChI=1S/C25H23ClFNO3/c1-30-22-13-17-11-12-28(24(29)15-19-20(26)9-6-10-21(19)27)25(16-7-4-3-5-8-16)18(17)14-23(22)31-2/h3-10,13-14,25H,11-12,15H2,1-2H3
• InChIKey: DRHCWAAQYJNXRW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 42905411) is 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cc1c(F)cccc1Cl)CC2.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is DRHCWAAQYJNXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO3/c1-30-22-13-17-11-12-28(24(29)15-19-20(26)9-6-10-21(19)27)25(16-7-4-3-5-8-16)18(17)14-23(22)31-2/h3-10,13-14,25H,11-12,15H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 439.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 42905411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).