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

C16H19FN4O5 — CID 67871433

IUPAC[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(O)c21
InChIInChI=1S/C16H19FN4O5/c1-18-21-8-11(26-16(24)25)14(22)9-7-10(17)13(15(23)12(9)21)20-5-3-19(2)4-6-20/h7-8,18,23H,3-6H2,1-2H3,(H,24,25)
InChIKeyYNDZDYVGUSKIDI-UHFFFAOYSA-N
MW366.35 g/mol
LogP0.83
Rot. Bonds3

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

[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 67871433) has the molecular formula C16H19FN4O5 and a molecular weight of 366.35 g/mol. Its IUPAC name is [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID67871433
Molecular FormulaC16H19FN4O5
Molecular Weight366.35 g/mol
Exact Mass366.13
IUPAC Name[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(O)c21
InChIInChI=1S/C16H19FN4O5/c1-18-21-8-11(26-16(24)25)14(22)9-7-10(17)13(15(23)12(9)21)20-5-3-19(2)4-6-20/h7-8,18,23H,3-6H2,1-2H3,(H,24,25)
InChIKeyYNDZDYVGUSKIDI-UHFFFAOYSA-N
XLogP0.83
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[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)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 54578500
(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
[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-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 67871433) is [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is CNn1cc(OC(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(O)c21.
What is the InChIKey of [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is YNDZDYVGUSKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O5/c1-18-21-8-11(26-16(24)25)14(22)9-7-10(17)13(15(23)12(9)21)20-5-3-19(2)4-6-20/h7-8,18,23H,3-6H2,1-2H3,(H,24,25).
What are the key properties of [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 366.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67871433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).