[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

C13H7F4NO4 — CID 70143646

IUPAC[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn([C@@H]2C[C@@H]2F)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H7F4NO4/c14-5-2-7(5)18-3-8(22-13(20)21)12(19)4-1-6(15)9(16)10(17)11(4)18/h1,3,5,7H,2H2,(H,20,21)/t5-,7+/m0/s1
InChIKeyIJDIXHMAGCHUGF-CAHLUQPWSA-N
MW317.19 g/mol
LogP2.76
Rot. Bonds2

About [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70143646) has the molecular formula C13H7F4NO4 and a molecular weight of 317.19 g/mol. Its IUPAC name is [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70143646
Molecular FormulaC13H7F4NO4
Molecular Weight317.19 g/mol
Exact Mass317.03
IUPAC Name[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn([C@@H]2C[C@@H]2F)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C13H7F4NO4/c14-5-2-7(5)18-3-8(22-13(20)21)12(19)4-1-6(15)9(16)10(17)11(4)18/h1,3,5,7H,2H2,(H,20,21)/t5-,7+/m0/s1
InChIKeyIJDIXHMAGCHUGF-CAHLUQPWSA-N
XLogP2.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 18664094
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67794470
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 69383683
[7-[(3aR,7aS)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70345693
(6,7-difluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl) hydrogen carbonate
CID 22075359
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653

Frequently Asked Questions

What is the IUPAC name of [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70143646) is [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn([C@@H]2C[C@@H]2F)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is IJDIXHMAGCHUGF-CAHLUQPWSA-N. The full InChI is InChI=1S/C13H7F4NO4/c14-5-2-7(5)18-3-8(22-13(20)21)12(19)4-1-6(15)9(16)10(17)11(4)18/h1,3,5,7H,2H2,(H,20,21)/t5-,7+/m0/s1.
What are the key properties of [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 317.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70143646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).