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

C22H14F2N2O3 — CID 69011082

IUPAC6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(Cc3ccc(-c4ccnc(F)c4)cc3F)cc2c1=O
InChIInChI=1S/C22H14F2N2O3/c23-18-9-13(14-5-6-25-20(24)10-14)2-3-15(18)7-12-1-4-19-16(8-12)21(27)17(11-26-19)22(28)29/h1-6,8-11H,7H2,(H,26,27)(H,28,29)
InChIKeyWFEONVDBQKNYJP-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.16
Rot. Bonds4

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

6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 69011082) has the molecular formula C22H14F2N2O3 and a molecular weight of 392.36 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID69011082
Molecular FormulaC22H14F2N2O3
Molecular Weight392.36 g/mol
Exact Mass392.10
IUPAC Name6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(Cc3ccc(-c4ccnc(F)c4)cc3F)cc2c1=O
InChIInChI=1S/C22H14F2N2O3/c23-18-9-13(14-5-6-25-20(24)10-14)2-3-15(18)7-12-1-4-19-16(8-12)21(27)17(11-26-19)22(28)29/h1-6,8-11H,7H2,(H,26,27)(H,28,29)
InChIKeyWFEONVDBQKNYJP-UHFFFAOYSA-N
XLogP4.16
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70992531
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
methyl 2-[[6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carbonyl]amino]acetate
CID 118578514
4-oxo-6-[(3S)-2-oxo-3-phenyl-3-[(4-phenylbenzoyl)amino]propyl]-1H-quinoline-3-carboxylic acid
CID 159472944
ethyl 6-[(2-chloro-4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171485774
6-benzyl-N-(2-(18F)fluoroethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 25210565
4-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline-3-carboxylic acid
CID 162518072
6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 25235219
4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
4-oxo-6-thiophen-2-yl-1H-quinoline-3-carboxylic acid
CID 70686353
5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
CID 82306175

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 69011082) is 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(Cc3ccc(-c4ccnc(F)c4)cc3F)cc2c1=O.
What is the InChIKey of 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is WFEONVDBQKNYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O3/c23-18-9-13(14-5-6-25-20(24)10-14)2-3-15(18)7-12-1-4-19-16(8-12)21(27)17(11-26-19)22(28)29/h1-6,8-11H,7H2,(H,26,27)(H,28,29).
What are the key properties of 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 392.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 69011082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).