[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone

C25H31FN2O4 — CID 167111374

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone (PubChem CID 167111374) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone
• PubChem CID: 167111374
• Molecular Formula: C25H31FN2O4
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.23
• IUPAC Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone
• SMILES: COCCN[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC
• InChI: InChI=1S/C25H31FN2O4/c1-30-14-12-27-21-15-22(32-16-23(21)31-2)25(29)28-13-11-17-5-3-4-6-20(17)24(28)18-7-9-19(26)10-8-18/h3-10,21-24,27H,11-16H2,1-2H3/t21-,22+,23-,24-/m0/s1
• InChIKey: FPNGDJCNAFDOKC-KIHHCIJBSA-N
• XLogP: 2.71
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
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]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone?

The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone (CID 167111374) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone.

What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone?

The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone is COCCN[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC.

What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone?

The InChIKey is FPNGDJCNAFDOKC-KIHHCIJBSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-30-14-12-27-21-15-22(32-16-23(21)31-2)25(29)28-13-11-17-5-3-4-6-20(17)24(28)18-7-9-19(26)10-8-18/h3-10,21-24,27H,11-16H2,1-2H3/t21-,22+,23-,24-/m0/s1.

What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone?

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone has a molecular weight of 442.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 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]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone is sourced from PubChem (CID 167111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).