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

C25H26FN3O5 — CID 46058855

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

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46058855) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 46058855
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
• SMILES: COCCNC(=O)c1coc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(C)=O)CC3)n1
• InChI: InChI=1S/C25H26FN3O5/c1-16(30)29-10-8-17-6-7-20(13-21(17)24(29)18-4-3-5-19(26)12-18)33-15-23-28-22(14-34-23)25(31)27-9-11-32-2/h3-7,12-14,24H,8-11,15H2,1-2H3,(H,27,31)
• InChIKey: JKAOXGGNIJJEBS-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide (CID 46058855) is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-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-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide is COCCNC(=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-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is JKAOXGGNIJJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-16(30)29-10-8-17-6-7-20(13-21(17)24(29)18-4-3-5-19(26)12-18)33-15-23-28-22(14-34-23)25(31)27-9-11-32-2/h3-7,12-14,24H,8-11,15H2,1-2H3,(H,27,31).

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

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46058855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).