[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone

C24H20ClF2NO3 — CID 92772488

About [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone

[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone (PubChem CID 92772488) has the molecular formula C24H20ClF2NO3 and a molecular weight of 443.88 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
• PubChem CID: 92772488
• Molecular Formula: C24H20ClF2NO3
• Molecular Weight: 443.88 g/mol
• Exact Mass: 443.11
• IUPAC Name: [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(F)cc1F)CC2
• InChI: InChI=1S/C24H20ClF2NO3/c1-30-21-11-14-9-10-28(24(29)17-8-7-15(26)12-20(17)27)23(18(14)13-22(21)31-2)16-5-3-4-6-19(16)25/h3-8,11-13,23H,9-10H2,1-2H3/t23-/m1/s1
• InChIKey: IEOHEADRVSWVGD-HSZRJFAPSA-N
• XLogP: 5.42
• 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	443.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?

The IUPAC name of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone (CID 92772488) is [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone.

What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?

The canonical SMILES for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone is COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(F)cc1F)CC2.

What is the InChIKey of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?

The InChIKey is IEOHEADRVSWVGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20ClF2NO3/c1-30-21-11-14-9-10-28(24(29)17-8-7-15(26)12-20(17)27)23(18(14)13-22(21)31-2)16-5-3-4-6-19(16)25/h3-8,11-13,23H,9-10H2,1-2H3/t23-/m1/s1.

What are the key properties of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?

[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 443.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 92772488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).