8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

C13H8ClF2NO3 — CID 22866889

IUPAC8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)cc(F)cc2c1=O
InChIInChI=1S/C13H8ClF2NO3/c14-8-2-5(15)1-6-11(8)17(10-3-9(10)16)4-7(12(6)18)13(19)20/h1-2,4,9-10H,3H2,(H,19,20)/t9-,10+/m0/s1
InChIKeyCGKOFKDYHZFSQI-VHSXEESVSA-N
MW299.66 g/mol
LogP2.78
Rot. Bonds2

About 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22866889) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID22866889
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)cc(F)cc2c1=O
InChIInChI=1S/C13H8ClF2NO3/c14-8-2-5(15)1-6-11(8)17(10-3-9(10)16)4-7(12(6)18)13(19)20/h1-2,4,9-10H,3H2,(H,19,20)/t9-,10+/m0/s1
InChIKeyCGKOFKDYHZFSQI-VHSXEESVSA-N
XLogP2.78
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 142660303
8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 123158848
6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 18664094
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 174404376
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 54361192
7-fluoro-10,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 21445360
7-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 23507775
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 68546781
1-cyclopentyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 82251132
7-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-5-hydroxy-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271541
8-chloro-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 66704877

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CID 22866889) is 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)cc(F)cc2c1=O.
What is the InChIKey of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CGKOFKDYHZFSQI-VHSXEESVSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-8-2-5(15)1-6-11(8)17(10-3-9(10)16)4-7(12(6)18)13(19)20/h1-2,4,9-10H,3H2,(H,19,20)/t9-,10+/m0/s1.
What are the key properties of 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 299.66 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22866889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).