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

C29H31FN2O5 — CID 46058903

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

5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (PubChem CID 46058903) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• PubChem CID: 46058903
• Molecular Formula: C29H31FN2O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC4CCCO4)o3)cc2C1c1cccc(F)c1
• InChI: InChI=1S/C29H31FN2O5/c1-2-27(33)32-13-12-19-8-9-22(16-25(19)28(32)20-5-3-6-21(30)15-20)36-18-24-10-11-26(37-24)29(34)31-17-23-7-4-14-35-23/h3,5-6,8-11,15-16,23,28H,2,4,7,12-14,17-18H2,1H3,(H,31,34)
• InChIKey: FQPPXFPOEPJBGA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide (CID 46058903) is 5-[[1-(3-fluorophenyl)-2-propanoyl-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-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide?

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

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

The InChIKey is FQPPXFPOEPJBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-2-27(33)32-13-12-19-8-9-22(16-25(19)28(32)20-5-3-6-21(30)15-20)36-18-24-10-11-26(37-24)29(34)31-17-23-7-4-14-35-23/h3,5-6,8-11,15-16,23,28H,2,4,7,12-14,17-18H2,1H3,(H,31,34).

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

5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 4.79, 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-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 46058903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).