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

C23H30F3N4O5P — CID 11857762

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

[2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid (PubChem CID 11857762) has the molecular formula C23H30F3N4O5P and a molecular weight of 530.48 g/mol. Its IUPAC name is [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
• PubChem CID: 11857762
• Molecular Formula: C23H30F3N4O5P
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.19
• IUPAC Name: [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
• SMILES: CN1CCC(n2cc(C(=O)NCC(F)(F)P(=O)(O)O)c(=O)c3cc(F)c(NC4CCCCC4)cc32)C1
• InChI: InChI=1S/C23H30F3N4O5P/c1-29-8-7-15(11-29)30-12-17(22(32)27-13-23(25,26)36(33,34)35)21(31)16-9-18(24)19(10-20(16)30)28-14-5-3-2-4-6-14/h9-10,12,14-15,28H,2-8,11,13H2,1H3,(H,27,32)(H2,33,34,35)
• InChIKey: GOBFADJIHFRPPR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 123.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid (CID 11857762) is [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid.

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

The canonical SMILES for [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid is CN1CCC(n2cc(C(=O)NCC(F)(F)P(=O)(O)O)c(=O)c3cc(F)c(NC4CCCCC4)cc32)C1.

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

The InChIKey is GOBFADJIHFRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N4O5P/c1-29-8-7-15(11-29)30-12-17(22(32)27-13-23(25,26)36(33,34)35)21(31)16-9-18(24)19(10-20(16)30)28-14-5-3-2-4-6-14/h9-10,12,14-15,28H,2-8,11,13H2,1H3,(H,27,32)(H2,33,34,35).

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

[2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid has a molecular weight of 530.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid is sourced from PubChem (CID 11857762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).