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

C21H13F2N3O3 — CID 66914575

IUPAC8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c(Cc2ccc(-c3ccc(F)nc3)cn2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H13F2N3O3/c22-15-3-1-2-14-19(15)26-16(18(20(14)27)21(28)29)8-13-6-4-11(9-24-13)12-5-7-17(23)25-10-12/h1-7,9-10H,8H2,(H,26,27)(H,28,29)
InChIKeyWNTUIXSBYMRCRK-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.55
Rot. Bonds4

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

8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 66914575) has the molecular formula C21H13F2N3O3 and a molecular weight of 393.35 g/mol. Its IUPAC name is 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID66914575
Molecular FormulaC21H13F2N3O3
Molecular Weight393.35 g/mol
Exact Mass393.09
IUPAC Name8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c(Cc2ccc(-c3ccc(F)nc3)cn2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H13F2N3O3/c22-15-3-1-2-14-19(15)26-16(18(20(14)27)21(28)29)8-13-6-4-11(9-24-13)12-5-7-17(23)25-10-12/h1-7,9-10H,8H2,(H,26,27)(H,28,29)
InChIKeyWNTUIXSBYMRCRK-UHFFFAOYSA-N
XLogP3.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 66914575) is 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c(Cc2ccc(-c3ccc(F)nc3)cn2)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is WNTUIXSBYMRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O3/c22-15-3-1-2-14-19(15)26-16(18(20(14)27)21(28)29)8-13-6-4-11(9-24-13)12-5-7-17(23)25-10-12/h1-7,9-10H,8H2,(H,26,27)(H,28,29).
What are the key properties of 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 393.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 66914575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).