[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C17H17F2N3O4 — CID 67938730

IUPAC[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)c(F)c21
InChIInChI=1S/C17H17F2N3O4/c1-2-21-7-12(26-17(24)25)16(23)10-4-11(18)15(13(19)14(10)21)22-6-8-3-9(22)5-20-8/h4,7-9,20H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyPMOXHBBAHIGTBA-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.91
Rot. Bonds3

About [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67938730) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67938730
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Name[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCCn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)c(F)c21
InChIInChI=1S/C17H17F2N3O4/c1-2-21-7-12(26-17(24)25)16(23)10-4-11(18)15(13(19)14(10)21)22-6-8-3-9(22)5-20-8/h4,7-9,20H,2-3,5-6H2,1H3,(H,24,25)
InChIKeyPMOXHBBAHIGTBA-UHFFFAOYSA-N
XLogP1.91
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
(7-chloro-1-ethyl-8-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847624
[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67902622
[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70434629
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139676838

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67938730) is [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is CCn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)c(F)c21.
What is the InChIKey of [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is PMOXHBBAHIGTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-2-21-7-12(26-17(24)25)16(23)10-4-11(18)15(13(19)14(10)21)22-6-8-3-9(22)5-20-8/h4,7-9,20H,2-3,5-6H2,1H3,(H,24,25).
What are the key properties of [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 365.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67938730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).