2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide

C31H29FN2O4 — CID 42860099

About 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide

2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide (PubChem CID 42860099) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
• PubChem CID: 42860099
• Molecular Formula: C31H29FN2O4
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
• SMILES: CCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H29FN2O4/c1-3-27(30(35)33-24-13-6-20(2)7-14-24)38-25-15-10-21-16-17-34(31(36)28-5-4-18-37-28)29(26(21)19-25)22-8-11-23(32)12-9-22/h4-15,18-19,27,29H,3,16-17H2,1-2H3,(H,33,35)
• InChIKey: VMFYPTAHPQJWKN-UHFFFAOYSA-N
• XLogP: 6.31
• 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	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide?

The IUPAC name of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide (CID 42860099) is 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide.

What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide?

The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide is CCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccco1)CC2)C(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide?

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

What are the key properties of 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide?

2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide has a molecular weight of 512.58 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide is sourced from PubChem (CID 42860099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).