[2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid

C21H27F3N3O7P — CID 11857761

About [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid

[2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid (PubChem CID 11857761) has the molecular formula C21H27F3N3O7P and a molecular weight of 521.43 g/mol. Its IUPAC name is [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
• PubChem CID: 11857761
• Molecular Formula: C21H27F3N3O7P
• Molecular Weight: 521.43 g/mol
• Exact Mass: 521.15
• IUPAC Name: [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
• SMILES: O=C(NCC(F)(F)P(=O)(O)O)c1cn(C(CO)CO)c2cc(NC3CCCCC3)c(F)cc2c1=O
• InChI: InChI=1S/C21H27F3N3O7P/c22-16-6-14-18(7-17(16)26-12-4-2-1-3-5-12)27(13(9-28)10-29)8-15(19(14)30)20(31)25-11-21(23,24)35(32,33)34/h6-8,12-13,26,28-29H,1-5,9-11H2,(H,25,31)(H2,32,33,34)
• InChIKey: NLSUEQLRFBUURO-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 161.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid (CID 11857761) is [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid.

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

The canonical SMILES for [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid is O=C(NCC(F)(F)P(=O)(O)O)c1cn(C(CO)CO)c2cc(NC3CCCCC3)c(F)cc2c1=O.

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

The InChIKey is NLSUEQLRFBUURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N3O7P/c22-16-6-14-18(7-17(16)26-12-4-2-1-3-5-12)27(13(9-28)10-29)8-15(19(14)30)20(31)25-11-21(23,24)35(32,33)34/h6-8,12-13,26,28-29H,1-5,9-11H2,(H,25,31)(H2,32,33,34).

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

[2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid has a molecular weight of 521.43 g/mol, XLogP of 1.91, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid is sourced from PubChem (CID 11857761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).