[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate

C21H19F2N3O4 — CID 70471737

IUPAC[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
SMILESCc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(F)c32)cc1
InChIInChI=1S/C21H19F2N3O4/c1-12-2-4-13(5-3-12)26-11-16(30-21(28)29)20(27)14-10-15(22)19(17(23)18(14)26)25-8-6-24-7-9-25/h2-5,10-11,24H,6-9H2,1H3,(H,28,29)
InChIKeyAPRLJVQERIYYEX-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.04
Rot. Bonds3

About [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate

[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate (PubChem CID 70471737) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
PubChem CID70471737
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
SMILESCc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(F)c32)cc1
InChIInChI=1S/C21H19F2N3O4/c1-12-2-4-13(5-3-12)26-11-16(30-21(28)29)20(27)14-10-15(22)19(17(23)18(14)26)25-8-6-24-7-9-25/h2-5,10-11,24H,6-9H2,1H3,(H,28,29)
InChIKeyAPRLJVQERIYYEX-UHFFFAOYSA-N
XLogP3.04
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
[1-(4-chlorophenyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470947
[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
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471654
[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902303
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055

Frequently Asked Questions

What is the IUPAC name of [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate (CID 70471737) is [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate is Cc1ccc(-n2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(F)c32)cc1.
What is the InChIKey of [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate?
The InChIKey is APRLJVQERIYYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-12-2-4-13(5-3-12)26-11-16(30-21(28)29)20(27)14-10-15(22)19(17(23)18(14)26)25-8-6-24-7-9-25/h2-5,10-11,24H,6-9H2,1H3,(H,28,29).
What are the key properties of [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate?
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate has a molecular weight of 415.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70471737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).