1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C22H14ClFN2O3 — CID 24968496

IUPAC1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(Cl)nc3)cc2)c2c(F)cccc2c1=O
InChIInChI=1S/C22H14ClFN2O3/c23-19-9-8-15(10-25-19)14-6-4-13(5-7-14)11-26-12-17(22(28)29)21(27)16-2-1-3-18(24)20(16)26/h1-10,12H,11H2,(H,28,29)
InChIKeyLVQUHHFGJKVLKV-UHFFFAOYSA-N
MW408.82 g/mol
LogP4.60
Rot. Bonds4

About 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 24968496) has the molecular formula C22H14ClFN2O3 and a molecular weight of 408.82 g/mol. Its IUPAC name is 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID24968496
Molecular FormulaC22H14ClFN2O3
Molecular Weight408.82 g/mol
Exact Mass408.07
IUPAC Name1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(Cl)nc3)cc2)c2c(F)cccc2c1=O
InChIInChI=1S/C22H14ClFN2O3/c23-19-9-8-15(10-25-19)14-6-4-13(5-7-14)11-26-12-17(22(28)29)21(27)16-2-1-3-18(24)20(16)26/h1-10,12H,11H2,(H,28,29)
InChIKeyLVQUHHFGJKVLKV-UHFFFAOYSA-N
XLogP4.60
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
8-fluoro-1-[[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225382
8-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225486
8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
CID 82250393
8-fluoro-1-[[6-(1H-indol-5-yl)pyridazin-3-yl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225148
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
8-fluoro-4-oxo-1-[(E)-3-pyridin-3-ylprop-2-enyl]quinoline-3-carboxylic acid
CID 54586510
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 24968496) is 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccc(Cl)nc3)cc2)c2c(F)cccc2c1=O.
What is the InChIKey of 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LVQUHHFGJKVLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O3/c23-19-9-8-15(10-25-19)14-6-4-13(5-7-14)11-26-12-17(22(28)29)21(27)16-2-1-3-18(24)20(16)26/h1-10,12H,11H2,(H,28,29).
What are the key properties of 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.82 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24968496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).