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

C21H13ClFN3O3 — CID 46225239

IUPAC1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(Cl)nc3)nc2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13ClFN3O3/c22-18-7-5-13(9-25-18)17-6-4-12(8-24-17)10-26-11-15(21(28)29)20(27)14-2-1-3-16(23)19(14)26/h1-9,11H,10H2,(H,28,29)
InChIKeyWPUBESFRLRTQGW-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.00
Rot. Bonds4

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

1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225239) has the molecular formula C21H13ClFN3O3 and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225239
Molecular FormulaC21H13ClFN3O3
Molecular Weight409.80 g/mol
Exact Mass409.06
IUPAC Name1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(Cl)nc3)nc2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13ClFN3O3/c22-18-7-5-13(9-25-18)17-6-4-12(8-24-17)10-26-11-15(21(28)29)20(27)14-2-1-3-16(23)19(14)26/h1-9,11H,10H2,(H,28,29)
InChIKeyWPUBESFRLRTQGW-UHFFFAOYSA-N
XLogP4.00
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225239) is 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccc(Cl)nc3)nc2)c2c(F)cccc2c1=O.
What is the InChIKey of 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WPUBESFRLRTQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3/c22-18-7-5-13(9-25-18)17-6-4-12(8-24-17)10-26-11-15(21(28)29)20(27)14-2-1-3-16(23)19(14)26/h1-9,11H,10H2,(H,28,29).
What are the key properties of 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 409.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6-chloro-3-pyridinyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).