1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C22H20F3N3O3 — CID 16638701

About 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 16638701) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• PubChem CID: 16638701
• Molecular Formula: C22H20F3N3O3
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.15
• IUPAC Name: 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• SMILES: CN1CC2CC1CN2c1cc2c(cc1F)C(=O)C(C(=O)O)CN2c1ccc(F)cc1F
• InChI: InChI=1S/C22H20F3N3O3/c1-26-8-13-5-12(26)9-27(13)20-7-19-14(6-17(20)25)21(29)15(22(30)31)10-28(19)18-3-2-11(23)4-16(18)24/h2-4,6-7,12-13,15H,5,8-10H2,1H3,(H,30,31)
• InChIKey: SUOLCDAEWZEXKF-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 16638701) is 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is CN1CC2CC1CN2c1cc2c(cc1F)C(=O)C(C(=O)O)CN2c1ccc(F)cc1F.

What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The InChIKey is SUOLCDAEWZEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-26-8-13-5-12(26)9-27(13)20-7-19-14(6-17(20)25)21(29)15(22(30)31)10-28(19)18-3-2-11(23)4-16(18)24/h2-4,6-7,12-13,15H,5,8-10H2,1H3,(H,30,31).

What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 16638701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).