[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

C18H19ClFN3O4 — CID 70412082

IUPAC[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC1CN(c2c(Cl)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CCN1
InChIInChI=1S/C18H19ClFN3O4/c1-9-7-22(5-4-21-9)16-12(19)6-11-15(14(16)20)23(10-2-3-10)8-13(17(11)24)27-18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)
InChIKeyVCGZYYUTKMTGEU-UHFFFAOYSA-N
MW395.82 g/mol
LogP2.98
Rot. Bonds3

About [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70412082) has the molecular formula C18H19ClFN3O4 and a molecular weight of 395.82 g/mol. Its IUPAC name is [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70412082
Molecular FormulaC18H19ClFN3O4
Molecular Weight395.82 g/mol
Exact Mass395.10
IUPAC Name[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC1CN(c2c(Cl)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CCN1
InChIInChI=1S/C18H19ClFN3O4/c1-9-7-22(5-4-21-9)16-12(19)6-11-15(14(16)20)23(10-2-3-10)8-13(17(11)24)27-18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)
InChIKeyVCGZYYUTKMTGEU-UHFFFAOYSA-N
XLogP2.98
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
(6-chloro-1-cyclopropyl-8-fluoro-7-hydrazinyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70462754
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131
[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354136
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
[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
[7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67877668
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67189109
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70412082) is [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is CC1CN(c2c(Cl)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CCN1.
What is the InChIKey of [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is VCGZYYUTKMTGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O4/c1-9-7-22(5-4-21-9)16-12(19)6-11-15(14(16)20)23(10-2-3-10)8-13(17(11)24)27-18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26).
What are the key properties of [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 395.82 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70412082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).