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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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).