[(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H24FNO3 — CID 163401972

About [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 163401972) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 163401972
• Molecular Formula: C24H24FNO3
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.17
• IUPAC Name: [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: C#C[C@@]1([C@@H](C)O)CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H24FNO3/c1-3-24(16(2)27)14-21(29-15-24)23(28)26-13-12-17-6-4-5-7-20(17)22(26)18-8-10-19(25)11-9-18/h1,4-11,16,21-22,27H,12-15H2,2H3/t16-,21+,22+,24+/m1/s1
• InChIKey: LFWLGXRVKYSXJS-JHXVXQCCSA-N
• XLogP: 3.09
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 163401972) is [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C#C[C@@]1([C@@H](C)O)CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.

What is the InChIKey of [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is LFWLGXRVKYSXJS-JHXVXQCCSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-3-24(16(2)27)14-21(29-15-24)23(28)26-13-12-17-6-4-5-7-20(17)22(26)18-8-10-19(25)11-9-18/h1,4-11,16,21-22,27H,12-15H2,2H3/t16-,21+,22+,24+/m1/s1.

What are the key properties of [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 393.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 163401972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).