8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid

C21H14FN3O3 — CID 46225417

IUPAC8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cncnc3)cc2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H14FN3O3/c22-18-3-1-2-16-19(18)25(11-17(20(16)26)21(27)28)10-13-4-6-14(7-5-13)15-8-23-12-24-9-15/h1-9,11-12H,10H2,(H,27,28)
InChIKeyWBBLUZBWJXMSTO-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.34
Rot. Bonds4

About 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid

8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 46225417) has the molecular formula C21H14FN3O3 and a molecular weight of 375.36 g/mol. Its IUPAC name is 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
PubChem CID46225417
Molecular FormulaC21H14FN3O3
Molecular Weight375.36 g/mol
Exact Mass375.10
IUPAC Name8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3cncnc3)cc2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H14FN3O3/c22-18-3-1-2-16-19(18)25(11-17(20(16)26)21(27)28)10-13-4-6-14(7-5-13)15-8-23-12-24-9-15/h1-9,11-12H,10H2,(H,27,28)
InChIKeyWBBLUZBWJXMSTO-UHFFFAOYSA-N
XLogP3.34
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 24968496
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
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-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
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-4-oxo-1-[(E)-3-pyridin-3-ylprop-2-enyl]quinoline-3-carboxylic acid
CID 54586510
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
1-benzyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225414

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid (CID 46225417) is 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3cncnc3)cc2)c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid?
The InChIKey is WBBLUZBWJXMSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3/c22-18-3-1-2-16-19(18)25(11-17(20(16)26)21(27)28)10-13-4-6-14(7-5-13)15-8-23-12-24-9-15/h1-9,11-12H,10H2,(H,27,28).
What are the key properties of 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid?
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 375.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 46225417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).