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

C31H29FN2O4 — CID 42861088

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

5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide (PubChem CID 42861088) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
• PubChem CID: 42861088
• Molecular Formula: C31H29FN2O4
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
• SMILES: CC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4cccc(C)c4)o3)cc2C1c1ccc(F)cc1
• InChI: InChI=1S/C31H29FN2O4/c1-20-4-3-5-22(16-20)18-33-31(36)29-13-12-27(38-29)19-37-26-11-8-23-14-15-34(21(2)35)30(28(23)17-26)24-6-9-25(32)10-7-24/h3-13,16-17,30H,14-15,18-19H2,1-2H3,(H,33,36)
• InChIKey: UKJMVTFOZYVEIQ-UHFFFAOYSA-N
• XLogP: 5.73
• 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	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide (CID 42861088) is 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide is CC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCc4cccc(C)c4)o3)cc2C1c1ccc(F)cc1.

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

The InChIKey is UKJMVTFOZYVEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-20-4-3-5-22(16-20)18-33-31(36)29-13-12-27(38-29)19-37-26-11-8-23-14-15-34(21(2)35)30(28(23)17-26)24-6-9-25(32)10-7-24/h3-13,16-17,30H,14-15,18-19H2,1-2H3,(H,33,36).

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

5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 42861088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).