5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide

C29H33FN2O5 — CID 93336944

About 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide

5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide (PubChem CID 93336944) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
• PubChem CID: 93336944
• Molecular Formula: C29H33FN2O5
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.24
• IUPAC Name: 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide
• SMILES: COCCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)o1
• InChI: InChI=1S/C29H33FN2O5/c1-19(2)15-27(33)32-13-11-20-7-8-23(17-25(20)28(32)21-5-4-6-22(30)16-21)36-18-24-9-10-26(37-24)29(34)31-12-14-35-3/h4-10,16-17,19,28H,11-15,18H2,1-3H3,(H,31,34)/t28-/m1/s1
• InChIKey: BJUZKASNPGXAKL-MUUNZHRXSA-N
• XLogP: 4.89
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.89
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 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The IUPAC name of 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide (CID 93336944) is 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide is COCCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)o1.

What is the InChIKey of 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

The InChIKey is BJUZKASNPGXAKL-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-19(2)15-27(33)32-13-11-20-7-8-23(17-25(20)28(32)21-5-4-6-22(30)16-21)36-18-24-9-10-26(37-24)29(34)31-12-14-35-3/h4-10,16-17,19,28H,11-15,18H2,1-3H3,(H,31,34)/t28-/m1/s1.

What are the key properties of 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide?

5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)furan-2-carboxamide is sourced from PubChem (CID 93336944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).