8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

C21H13F2N3O3 — CID 46225076

IUPAC8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cncc(F)c3)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13F2N3O3/c22-14-6-13(7-24-9-14)12-4-5-15(25-8-12)10-26-11-17(21(28)29)20(27)16-2-1-3-18(23)19(16)26/h1-9,11H,10H2,(H,28,29)
InChIKeyJDCVJROQLVBLRY-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.48
Rot. Bonds4

About 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225076) has the molecular formula C21H13F2N3O3 and a molecular weight of 393.35 g/mol. Its IUPAC name is 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46225076
Molecular FormulaC21H13F2N3O3
Molecular Weight393.35 g/mol
Exact Mass393.09
IUPAC Name8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cncc(F)c3)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13F2N3O3/c22-14-6-13(7-24-9-14)12-4-5-15(25-8-12)10-26-11-17(21(28)29)20(27)16-2-1-3-18(23)19(16)26/h1-9,11H,10H2,(H,28,29)
InChIKeyJDCVJROQLVBLRY-UHFFFAOYSA-N
XLogP3.48
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Rosoxacin
CID 287180
Irloxacin
CID 65828
Penicinoline
CID 46890175
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
CP 67015
CID 127557
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, compd. with 3-pyridinecarboxylic acid (1:1)
CID 83908
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
1-Cyclopropyl-6,8-difluoro-1,4-dihydro-7-(2,6-dimethyl-4-pyridinyl)-4-oxo-3-quinolinecarboxyic acid
CID 130078
5-Amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid
CID 24753109
5-Fluoro-4-oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 24963516
8-Fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
8-Fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46190807

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46225076) is 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3cncc(F)c3)cn2)c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JDCVJROQLVBLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O3/c22-14-6-13(7-24-9-14)12-4-5-15(25-8-12)10-26-11-17(21(28)29)20(27)16-2-1-3-18(23)19(16)26/h1-9,11H,10H2,(H,28,29).
What are the key properties of 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 393.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).