8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

C21H13F2N3O3 — CID 46190807

IUPAC8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(F)nc3)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13F2N3O3/c22-17-3-1-2-15-19(17)26(11-16(20(15)27)21(28)29)10-14-6-4-12(8-24-14)13-5-7-18(23)25-9-13/h1-9,11H,10H2,(H,28,29)
InChIKeyFYTANGSPMBZCPK-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.48
Rot. Bonds4

About 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46190807) has the molecular formula C21H13F2N3O3 and a molecular weight of 393.35 g/mol. Its IUPAC name is 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46190807
Molecular FormulaC21H13F2N3O3
Molecular Weight393.35 g/mol
Exact Mass393.09
IUPAC Name8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-c3ccc(F)nc3)cn2)c2c(F)cccc2c1=O
InChIInChI=1S/C21H13F2N3O3/c22-17-3-1-2-15-19(17)26(11-16(20(15)27)21(28)29)10-14-6-4-12(8-24-14)13-5-7-18(23)25-9-13/h1-9,11H,10H2,(H,28,29)
InChIKeyFYTANGSPMBZCPK-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

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 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46190807) is 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-c3ccc(F)nc3)cn2)c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FYTANGSPMBZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O3/c22-17-3-1-2-15-19(17)26(11-16(20(15)27)21(28)29)10-14-6-4-12(8-24-14)13-5-7-18(23)25-9-13/h1-9,11H,10H2,(H,28,29).
What are the key properties of 8-fluoro-1-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[5-(6-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-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46190807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).