5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

C30H33FN2O5 — CID 46058872

About 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (PubChem CID 46058872) has the molecular formula C30H33FN2O5 and a molecular weight of 520.60 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• PubChem CID: 46058872
• Molecular Formula: C30H33FN2O5
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.24
• IUPAC Name: 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• SMILES: CC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC4CCCO4)o3)cc2C1c1cccc(F)c1
• InChI: InChI=1S/C30H33FN2O5/c1-19(2)30(35)33-13-12-20-8-9-23(16-26(20)28(33)21-5-3-6-22(31)15-21)37-18-25-10-11-27(38-25)29(34)32-17-24-7-4-14-36-24/h3,5-6,8-11,15-16,19,24,28H,4,7,12-14,17-18H2,1-2H3,(H,32,34)
• InChIKey: BMVLFPNHIJXUND-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (CID 46058872) is 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is CC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC4CCCO4)o3)cc2C1c1cccc(F)c1.

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

The InChIKey is BMVLFPNHIJXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O5/c1-19(2)30(35)33-13-12-20-8-9-23(16-26(20)28(33)21-5-3-6-22(31)15-21)37-18-25-10-11-27(38-25)29(34)32-17-24-7-4-14-36-24/h3,5-6,8-11,15-16,19,24,28H,4,7,12-14,17-18H2,1-2H3,(H,32,34).

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

5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 46058872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).