8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C23H19ClF3N3O3 — CID 22417208

About 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22417208) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22417208
• Molecular Formula: C23H19ClF3N3O3
• Molecular Weight: 477.87 g/mol
• Exact Mass: 477.11
• IUPAC Name: 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(F)cc2F)c2c(Cl)c(N3CCNC4(CCC4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C23H19ClF3N3O3/c24-18-19-13(9-16(27)20(18)29-7-6-28-23(11-29)4-1-5-23)21(31)14(22(32)33)10-30(19)17-3-2-12(25)8-15(17)26/h2-3,8-10,28H,1,4-7,11H2,(H,32,33)
• InChIKey: WVIQPUALZQTUAP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.87
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 22417208) is 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2F)c2c(Cl)c(N3CCNC4(CCC4)C3)c(F)cc2c1=O.

What is the InChIKey of 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WVIQPUALZQTUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c24-18-19-13(9-16(27)20(18)29-7-6-28-23(11-29)4-1-5-23)21(31)14(22(32)33)10-30(19)17-3-2-12(25)8-15(17)26/h2-3,8-10,28H,1,4-7,11H2,(H,32,33).

What are the key properties of 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 477.87 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-(5,8-diazaspiro[3.5]nonan-8-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22417208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).