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

C24H18F5NO3 — CID 92773311

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

[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 92773311) has the molecular formula C24H18F5NO3 and a molecular weight of 463.40 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

• Compound Name: [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• PubChem CID: 92773311
• Molecular Formula: C24H18F5NO3
• Molecular Weight: 463.40 g/mol
• Exact Mass: 463.12
• IUPAC Name: [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2
• InChI: InChI=1S/C24H18F5NO3/c1-32-15-10-13-8-9-30(24(31)17-18(25)20(27)22(29)21(28)19(17)26)23(12-6-4-3-5-7-12)14(13)11-16(15)33-2/h3-7,10-11,23H,8-9H2,1-2H3/t23-/m0/s1
• InChIKey: HBYFREVHIZYYDD-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.40
LogP ≤ 5	5.19
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 [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?

The IUPAC name of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 92773311) is [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

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

The canonical SMILES for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2.

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

The InChIKey is HBYFREVHIZYYDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18F5NO3/c1-32-15-10-13-8-9-30(24(31)17-18(25)20(27)22(29)21(28)19(17)26)23(12-6-4-3-5-7-12)14(13)11-16(15)33-2/h3-7,10-11,23H,8-9H2,1-2H3/t23-/m0/s1.

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

[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 463.40 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 92773311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).