6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

C19H12F2N4O3 — CID 151629846

IUPAC6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Cn3ccnn3)c2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C19H12F2N4O3/c20-15-7-13-17(8-16(15)21)25(10-14(18(13)26)19(27)28)12-3-1-2-11(6-12)9-24-5-4-22-23-24/h1-8,10H,9H2,(H,27,28)
InChIKeyQQGXAWROFSOCSH-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.61
Rot. Bonds4

About 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (PubChem CID 151629846) has the molecular formula C19H12F2N4O3 and a molecular weight of 382.33 g/mol. Its IUPAC name is 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
PubChem CID151629846
Molecular FormulaC19H12F2N4O3
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Cn3ccnn3)c2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C19H12F2N4O3/c20-15-7-13-17(8-16(15)21)25(10-14(18(13)26)19(27)28)12-3-1-2-11(6-12)9-24-5-4-22-23-24/h1-8,10H,9H2,(H,27,28)
InChIKeyQQGXAWROFSOCSH-UHFFFAOYSA-N
XLogP2.61
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695556
8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
CID 67695795
6,7-difluoro-1-(4-fluoro-3-nitrophenyl)-4-oxoquinoline-3-carboxylic acid
CID 19090517
1-[(3-fluorophenyl)methyl]triazole
CID 12811470
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455
1-(2-amino-4-pyridinyl)-6-chloro-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 156848278
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67695529
7-(3-aminoprop-1-en-2-yl)-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 14883375
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
5,8-difluoro-4-oxo-1-[(3-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 44817063
1-benzyltriazole
CID 141250243

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (CID 151629846) is 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is O=C(O)c1cn(-c2cccc(Cn3ccnn3)c2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
The InChIKey is QQGXAWROFSOCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O3/c20-15-7-13-17(8-16(15)21)25(10-14(18(13)26)19(27)28)12-3-1-2-11(6-12)9-24-5-4-22-23-24/h1-8,10H,9H2,(H,27,28).
What are the key properties of 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid has a molecular weight of 382.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-oxo-1-[3-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 151629846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).