[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone

C23H27FN2O4 — CID 170451465

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

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone (PubChem CID 170451465) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone
• PubChem CID: 170451465
• Molecular Formula: C23H27FN2O4
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone
• SMILES: O=C([C@@H]1C[C@@](O)(CNCCO)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C23H27FN2O4/c24-18-7-5-17(6-8-18)21-19-4-2-1-3-16(19)9-11-26(21)22(28)20-13-23(29,15-30-20)14-25-10-12-27/h1-8,20-21,25,27,29H,9-15H2/t20-,21-,23+/m0/s1
• InChIKey: DDZVHFFFXLVJDG-QNWVGRARSA-N
• XLogP: 1.40
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone (CID 170451465) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone.

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

The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone is O=C([C@@H]1C[C@@](O)(CNCCO)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is DDZVHFFFXLVJDG-QNWVGRARSA-N. The full InChI is InChI=1S/C23H27FN2O4/c24-18-7-5-17(6-8-18)21-19-4-2-1-3-16(19)9-11-26(21)22(28)20-13-23(29,15-30-20)14-25-10-12-27/h1-8,20-21,25,27,29H,9-15H2/t20-,21-,23+/m0/s1.

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

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone has a molecular weight of 414.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone is sourced from PubChem (CID 170451465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).