[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate

C14H8F5NO4 — CID 67690625

IUPAC[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(F)c(F)cc(C(F)(F)F)c2c1=O
InChIInChI=1S/C14H8F5NO4/c15-7-3-6(14(17,18)19)9-11(10(7)16)20(5-1-2-5)4-8(12(9)21)24-13(22)23/h3-5H,1-2H2,(H,22,23)
InChIKeyAPDJVYQABLAPFM-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.69
Rot. Bonds2

About [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate (PubChem CID 67690625) has the molecular formula C14H8F5NO4 and a molecular weight of 349.21 g/mol. Its IUPAC name is [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
PubChem CID67690625
Molecular FormulaC14H8F5NO4
Molecular Weight349.21 g/mol
Exact Mass349.04
IUPAC Name[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(C2CC2)c2c(F)c(F)cc(C(F)(F)F)c2c1=O
InChIInChI=1S/C14H8F5NO4/c15-7-3-6(14(17,18)19)9-11(10(7)16)20(5-1-2-5)4-8(12(9)21)24-13(22)23/h3-5H,1-2H2,(H,22,23)
InChIKeyAPDJVYQABLAPFM-UHFFFAOYSA-N
XLogP3.69
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[7-(4-amino-7-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-5-fluoro-4-oxo-8-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690238
[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
CID 70418123
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754
2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
[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
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19379734
[5-amino-1-cyclopropyl-8-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847614

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate (CID 67690625) is [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(F)c(F)cc(C(F)(F)F)c2c1=O.
What is the InChIKey of [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate?
The InChIKey is APDJVYQABLAPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO4/c15-7-3-6(14(17,18)19)9-11(10(7)16)20(5-1-2-5)4-8(12(9)21)24-13(22)23/h3-5H,1-2H2,(H,22,23).
What are the key properties of [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate has a molecular weight of 349.21 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67690625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).