[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride

C17H19ClF2N4O4 — CID 67902622

IUPAC[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
SMILESCNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3C4)c(F)c21.Cl
InChIInChI=1S/C17H18F2N4O4.ClH/c1-20-23-8-12(27-17(25)26)16(24)10-6-11(18)15(13(19)14(10)23)22-5-4-21-3-2-9(22)7-21;/h6,8-9,20H,2-5,7H2,1H3,(H,25,26);1H
InChIKeyYDERPLWKNAWVLA-UHFFFAOYSA-N
MW416.81 g/mol
LogP1.83
Rot. Bonds3

About [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride

[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride (PubChem CID 67902622) has the molecular formula C17H19ClF2N4O4 and a molecular weight of 416.81 g/mol. Its IUPAC name is [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
PubChem CID67902622
Molecular FormulaC17H19ClF2N4O4
Molecular Weight416.81 g/mol
Exact Mass416.11
IUPAC Name[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
SMILESCNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3C4)c(F)c21.Cl
InChIInChI=1S/C17H18F2N4O4.ClH/c1-20-23-8-12(27-17(25)26)16(24)10-6-11(18)15(13(19)14(10)23)22-5-4-21-3-2-9(22)7-21;/h6,8-9,20H,2-5,7H2,1H3,(H,25,26);1H
InChIKeyYDERPLWKNAWVLA-UHFFFAOYSA-N
XLogP1.83
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride with MolForge

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Related Compounds

7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699
[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67871433
[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
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70424963
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579

Frequently Asked Questions

What is the IUPAC name of [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride (CID 67902622) is [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride is CNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3C4)c(F)c21.Cl.
What is the InChIKey of [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
The InChIKey is YDERPLWKNAWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4.ClH/c1-20-23-8-12(27-17(25)26)16(24)10-6-11(18)15(13(19)14(10)23)22-5-4-21-3-2-9(22)7-21;/h6,8-9,20H,2-5,7H2,1H3,(H,25,26);1H.
What are the key properties of [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride?
[7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride has a molecular weight of 416.81 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6,8-difluoro-1-(methylamino)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 67902622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).