[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

C13H6F5NO4 — CID 67802337

IUPAC[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn([C@@H]2C[C@H]2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C13H6F5NO4/c14-3-1-4(3)19-2-5(23-13(21)22)12(20)6-7(15)8(16)9(17)10(18)11(6)19/h2-4H,1H2,(H,21,22)/t3-,4-/m1/s1
InChIKeyKPBWOZJFRVSNJJ-QWWZWVQMSA-N
MW335.18 g/mol
LogP2.90
Rot. Bonds2

About [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate

[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67802337) has the molecular formula C13H6F5NO4 and a molecular weight of 335.18 g/mol. Its IUPAC name is [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67802337
Molecular FormulaC13H6F5NO4
Molecular Weight335.18 g/mol
Exact Mass335.02
IUPAC Name[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn([C@@H]2C[C@H]2F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C13H6F5NO4/c14-3-1-4(3)19-2-5(23-13(21)22)12(20)6-7(15)8(16)9(17)10(18)11(6)19/h2-4H,1H2,(H,21,22)/t3-,4-/m1/s1
InChIKeyKPBWOZJFRVSNJJ-QWWZWVQMSA-N
XLogP2.90
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6,7,8-trifluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70143646
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[5-amino-7-[(3R)-3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70099905
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
CID 70418123
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690625
(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70354424
[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 22364250
[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
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[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

Frequently Asked Questions

What is the IUPAC name of [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67802337) is [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [5,6,7,8-tetrafluoro-1-[(1R,2R)-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)c(F)c2c1=O.
What is the InChIKey of [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is KPBWOZJFRVSNJJ-QWWZWVQMSA-N. The full InChI is InChI=1S/C13H6F5NO4/c14-3-1-4(3)19-2-5(23-13(21)22)12(20)6-7(15)8(16)9(17)10(18)11(6)19/h2-4H,1H2,(H,21,22)/t3-,4-/m1/s1.
What are the key properties of [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate?
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 335.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67802337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).