[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate

C12H8F3NO4 — CID 87957353

IUPAC[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(CCF)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C12H8F3NO4/c13-1-2-16-5-10(20-12(18)19)11(17)6-3-7(14)8(15)4-9(6)16/h3-5H,1-2H2,(H,18,19)
InChIKeyAOYMBIYLSIOXPW-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.31
Rot. Bonds3

About [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate

[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 87957353) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID87957353
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(CCF)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C12H8F3NO4/c13-1-2-16-5-10(20-12(18)19)11(17)6-3-7(14)8(15)4-9(6)16/h3-5H,1-2H2,(H,18,19)
InChIKeyAOYMBIYLSIOXPW-UHFFFAOYSA-N
XLogP2.31
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
[7-chloro-1-[(3,4-difluorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68562118
[6,7-difluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67695529
[1-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68559432
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
6,7-difluoro-1-[2-[2-(1-methoxyethoxy)ethoxy]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 139765993
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
CID 70464852
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
[7-chloro-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-3-yl] hydrogen carbonate
CID 68561391
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68564465
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935

Frequently Asked Questions

What is the IUPAC name of [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 87957353) is [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(CCF)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is AOYMBIYLSIOXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-1-2-16-5-10(20-12(18)19)11(17)6-3-7(14)8(15)4-9(6)16/h3-5H,1-2H2,(H,18,19).
What are the key properties of [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 287.19 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 87957353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).