[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

C17H18F3N3O4 — CID 87795090

IUPAC[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCN1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(CCF)c3c2F)CC1
InChIInChI=1S/C17H18F3N3O4/c1-21-4-6-22(7-5-21)15-11(19)8-10-14(13(15)20)23(3-2-18)9-12(16(10)24)27-17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKeyIPNYXSMKPXRJIW-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.06
Rot. Bonds4

About [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 87795090) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID87795090
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCN1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(CCF)c3c2F)CC1
InChIInChI=1S/C17H18F3N3O4/c1-21-4-6-22(7-5-21)15-11(19)8-10-14(13(15)20)23(3-2-18)9-12(16(10)24)27-17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKeyIPNYXSMKPXRJIW-UHFFFAOYSA-N
XLogP2.06
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67871433
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
(6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-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 67865562
6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175029806
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175033851
[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70424963
6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957353
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151

Frequently Asked Questions

What is the IUPAC name of [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 87795090) is [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is CN1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(CCF)c3c2F)CC1.
What is the InChIKey of [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is IPNYXSMKPXRJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-21-4-6-22(7-5-21)15-11(19)8-10-14(13(15)20)23(3-2-18)9-12(16(10)24)27-17(25)26/h8-9H,2-7H2,1H3,(H,25,26).
What are the key properties of [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 385.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 87795090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).