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

C31H29FN2O4 — CID 42861017

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

5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 42861017) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
• PubChem CID: 42861017
• Molecular Formula: C31H29FN2O4
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccc(C)cc4)o3)cc2C1c1cccc(F)c1
• InChI: InChI=1S/C31H29FN2O4/c1-3-29(35)34-16-15-21-9-12-25(18-27(21)30(34)22-5-4-6-23(32)17-22)37-19-26-13-14-28(38-26)31(36)33-24-10-7-20(2)8-11-24/h4-14,17-18,30H,3,15-16,19H2,1-2H3,(H,33,36)
• InChIKey: KZSCQBVBPHKCTB-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide (CID 42861017) is 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)Nc4ccc(C)cc4)o3)cc2C1c1cccc(F)c1.

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

The InChIKey is KZSCQBVBPHKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-3-29(35)34-16-15-21-9-12-25(18-27(21)30(34)22-5-4-6-23(32)17-22)37-19-26-13-14-28(38-26)31(36)33-24-10-7-20(2)8-11-24/h4-14,17-18,30H,3,15-16,19H2,1-2H3,(H,33,36).

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

5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 42861017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).