[2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid

C23H31F3N3O5P — CID 11856071

About [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid

[2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid (PubChem CID 11856071) has the molecular formula C23H31F3N3O5P and a molecular weight of 517.49 g/mol. Its IUPAC name is [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid
• PubChem CID: 11856071
• Molecular Formula: C23H31F3N3O5P
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.20
• IUPAC Name: [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid
• SMILES: CCC(CC)n1cc(C(=O)NC(F)(F)CP(=O)(O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21
• InChI: InChI=1S/C23H31F3N3O5P/c1-3-15(4-2)29-12-17(22(31)28-23(25,26)13-35(32,33)34)21(30)16-10-18(24)19(11-20(16)29)27-14-8-6-5-7-9-14/h10-12,14-15,27H,3-9,13H2,1-2H3,(H,28,31)(H2,32,33,34)
• InChIKey: YAFXDANJDYLUQO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid?

The IUPAC name of [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid (CID 11856071) is [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid.

What is the SMILES notation for [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid?

The canonical SMILES for [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid is CCC(CC)n1cc(C(=O)NC(F)(F)CP(=O)(O)O)c(=O)c2cc(F)c(NC3CCCCC3)cc21.

What is the InChIKey of [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid?

The InChIKey is YAFXDANJDYLUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N3O5P/c1-3-15(4-2)29-12-17(22(31)28-23(25,26)13-35(32,33)34)21(30)16-10-18(24)19(11-20(16)29)27-14-8-6-5-7-9-14/h10-12,14-15,27H,3-9,13H2,1-2H3,(H,28,31)(H2,32,33,34).

What are the key properties of [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid?

[2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid has a molecular weight of 517.49 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid is sourced from PubChem (CID 11856071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).