2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

C25H24FN3O4 — CID 42861266

About 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (PubChem CID 42861266) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
• PubChem CID: 42861266
• Molecular Formula: C25H24FN3O4
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
• SMILES: C=CCNC(=O)c1coc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(C)=O)CC3)n1
• InChI: InChI=1S/C25H24FN3O4/c1-3-10-27-25(31)22-14-33-23(28-22)15-32-20-8-7-17-9-11-29(16(2)30)24(21(17)13-20)18-5-4-6-19(26)12-18/h3-8,12-14,24H,1,9-11,15H2,2H3,(H,27,31)
• InChIKey: KLPHKBIOGMUPTJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (CID 42861266) is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is C=CCNC(=O)c1coc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(C)=O)CC3)n1.

What is the InChIKey of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

The InChIKey is KLPHKBIOGMUPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-3-10-27-25(31)22-14-33-23(28-22)15-32-20-8-7-17-9-11-29(16(2)30)24(21(17)13-20)18-5-4-6-19(26)12-18/h3-8,12-14,24H,1,9-11,15H2,2H3,(H,27,31).

What are the key properties of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42861266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).