(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate

C15H11F4NO5S — CID 20619484

IUPAC(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate
SMILESCC(=O)c1cn(C2CC2)c2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2c1=O
InChIInChI=1S/C15H11F4NO5S/c1-7(21)10-6-20(8-2-3-8)12-5-13(11(16)4-9(12)14(10)22)25-26(23,24)15(17,18)19/h4-6,8H,2-3H2,1H3
InChIKeyAJHNIDIZMPTKQN-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.91
Rot. Bonds4

About (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate

(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate (PubChem CID 20619484) has the molecular formula C15H11F4NO5S and a molecular weight of 393.31 g/mol. Its IUPAC name is (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate
PubChem CID20619484
Molecular FormulaC15H11F4NO5S
Molecular Weight393.31 g/mol
Exact Mass393.03
IUPAC Name(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate
SMILESCC(=O)c1cn(C2CC2)c2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2c1=O
InChIInChI=1S/C15H11F4NO5S/c1-7(21)10-6-20(8-2-3-8)12-5-13(11(16)4-9(12)14(10)22)25-26(23,24)15(17,18)19/h4-6,8H,2-3H2,1H3
InChIKeyAJHNIDIZMPTKQN-UHFFFAOYSA-N
XLogP2.91
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
CID 54222124
3-acetyl-1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoroquinolin-4-one
CID 143677029
1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 11453793
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate
CID 134822647
6-chloro-1-cyclopropyl-4-oxo-7-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 154631856
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
3-methoxypropyl 1-cyclopropyl-6-fluoro-7-methoxy-4-oxoquinoline-3-carboxylate
CID 164817321
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate (CID 20619484) is (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate is CC(=O)c1cn(C2CC2)c2cc(OS(=O)(=O)C(F)(F)F)c(F)cc2c1=O.
What is the InChIKey of (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate?
The InChIKey is AJHNIDIZMPTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO5S/c1-7(21)10-6-20(8-2-3-8)12-5-13(11(16)4-9(12)14(10)22)25-26(23,24)15(17,18)19/h4-6,8H,2-3H2,1H3.
What are the key properties of (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate?
(3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate has a molecular weight of 393.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 20619484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).