[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C24H17ClF5NO3 — CID 46095381

About [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 46095381) has the molecular formula C24H17ClF5NO3 and a molecular weight of 497.85 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• PubChem CID: 46095381
• Molecular Formula: C24H17ClF5NO3
• Molecular Weight: 497.85 g/mol
• Exact Mass: 497.08
• IUPAC Name: [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• SMILES: COc1cc2c(cc1OC)C(c1cccc(Cl)c1)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2
• InChI: InChI=1S/C24H17ClF5NO3/c1-33-15-9-11-6-7-31(24(32)17-18(26)20(28)22(30)21(29)19(17)27)23(14(11)10-16(15)34-2)12-4-3-5-13(25)8-12/h3-5,8-10,23H,6-7H2,1-2H3
• InChIKey: BRSKIPAGNSLWDG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.85
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The IUPAC name of [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 46095381) is [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

What is the SMILES notation for [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The canonical SMILES for [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is COc1cc2c(cc1OC)C(c1cccc(Cl)c1)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2.

What is the InChIKey of [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The InChIKey is BRSKIPAGNSLWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF5NO3/c1-33-15-9-11-6-7-31(24(32)17-18(26)20(28)22(30)21(29)19(17)27)23(14(11)10-16(15)34-2)12-4-3-5-13(25)8-12/h3-5,8-10,23H,6-7H2,1-2H3.

What are the key properties of [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 497.85 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 46095381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).