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

C29H33FN2O4 — CID 46058859

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

5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 46058859) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
• PubChem CID: 46058859
• Molecular Formula: C29H33FN2O4
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.24
• IUPAC Name: 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
• SMILES: CC(C)CNC(=O)c1ccc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C(C)C)CC3)o1
• InChI: InChI=1S/C29H33FN2O4/c1-18(2)16-31-28(33)26-11-10-24(36-26)17-35-23-9-8-20-12-13-32(29(34)19(3)4)27(25(20)15-23)21-6-5-7-22(30)14-21/h5-11,14-15,18-19,27H,12-13,16-17H2,1-4H3,(H,31,33)
• InChIKey: ZJYJWSDOWCAHFY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2-methylpropyl)furan-2-carboxamide?

The IUPAC name of 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 46058859) is 5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)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-(2-methylpropyl)furan-2-carboxamide?

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

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

The InChIKey is ZJYJWSDOWCAHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-18(2)16-31-28(33)26-11-10-24(36-26)17-35-23-9-8-20-12-13-32(29(34)19(3)4)27(25(20)15-23)21-6-5-7-22(30)14-21/h5-11,14-15,18-19,27H,12-13,16-17H2,1-4H3,(H,31,33).

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

5-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 5.51, 8 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-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 46058859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).