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

C22H22FNO3 — CID 170451560

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

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone (PubChem CID 170451560) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
• PubChem CID: 170451560
• Molecular Formula: C22H22FNO3
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.16
• IUPAC Name: [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
• SMILES: CO/C=C1/CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
• InChI: InChI=1S/C22H22FNO3/c1-26-13-15-12-20(27-14-15)22(25)24-11-10-16-4-2-3-5-19(16)21(24)17-6-8-18(23)9-7-17/h2-9,13,20-21H,10-12,14H2,1H3/b15-13+/t20-,21+/m1/s1
• InChIKey: UUWSMXQRBACECH-VUEQVXDESA-N
• XLogP: 3.62
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone (CID 170451560) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone.

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

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

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

The InChIKey is UUWSMXQRBACECH-VUEQVXDESA-N. The full InChI is InChI=1S/C22H22FNO3/c1-26-13-15-12-20(27-14-15)22(25)24-11-10-16-4-2-3-5-19(16)21(24)17-6-8-18(23)9-7-17/h2-9,13,20-21H,10-12,14H2,1H3/b15-13+/t20-,21+/m1/s1.

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

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone has a molecular weight of 367.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone is sourced from PubChem (CID 170451560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).