2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide

C44H50F2N2O4 — CID 176531892

About 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide

2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide (PubChem CID 176531892) has the molecular formula C44H50F2N2O4 and a molecular weight of 708.89 g/mol. Its IUPAC name is 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide
• PubChem CID: 176531892
• Molecular Formula: C44H50F2N2O4
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.37
• IUPAC Name: 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide
• SMILES: C=CCC(F)(F)c1ccc(Oc2ccc(C(=O)C3CCCCC(CN4C=C=c5ccc(C(=O)NCCC6CCCCO6)c(C)c5=C4)CC3)cc2)cc1
• InChI: InChI=1S/C44H50F2N2O4/c1-3-25-44(45,46)36-16-20-39(21-17-36)52-38-18-13-35(14-19-38)42(49)34-9-5-4-8-32(11-12-34)29-48-27-24-33-15-22-40(31(2)41(33)30-48)43(50)47-26-23-37-10-6-7-28-51-37/h3,13-22,27,30,32,34,37H,1,4-12,23,25-26,28-29H2,2H3,(H,47,50)
• InChIKey: AZNCZNJUXOELRF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide?

The IUPAC name of 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide (CID 176531892) is 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide.

What is the SMILES notation for 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide?

The canonical SMILES for 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide is C=CCC(F)(F)c1ccc(Oc2ccc(C(=O)C3CCCCC(CN4C=C=c5ccc(C(=O)NCCC6CCCCO6)c(C)c5=C4)CC3)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide?

The InChIKey is AZNCZNJUXOELRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N2O4/c1-3-25-44(45,46)36-16-20-39(21-17-36)52-38-18-13-35(14-19-38)42(49)34-9-5-4-8-32(11-12-34)29-48-27-24-33-15-22-40(31(2)41(33)30-48)43(50)47-26-23-37-10-6-7-28-51-37/h3,13-22,27,30,32,34,37H,1,4-12,23,25-26,28-29H2,2H3,(H,47,50).

What are the key properties of 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide?

2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide has a molecular weight of 708.89 g/mol, XLogP of 8.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[4-(1,1-difluorobut-3-enyl)phenoxy]benzoyl]cyclooctyl]methyl]-8-methyl-N-[2-(oxan-2-yl)ethyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 176531892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).