6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C18H22FN3O5 — CID 170454882

IUPAC6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(CO)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(O)c21
InChIInChI=1S/C18H22FN3O5/c1-10(9-23)22-8-12(18(26)27)16(24)11-7-13(19)15(17(25)14(11)22)21-5-3-20(2)4-6-21/h7-8,10,23,25H,3-6,9H2,1-2H3,(H,26,27)
InChIKeyJFOQQYBYNKHIMA-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.85
Rot. Bonds4

About 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 170454882) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID170454882
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Name6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(CO)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(O)c21
InChIInChI=1S/C18H22FN3O5/c1-10(9-23)22-8-12(18(26)27)16(24)11-7-13(19)15(17(25)14(11)22)21-5-3-20(2)4-6-21/h7-8,10,23,25H,3-6,9H2,1-2H3,(H,26,27)
InChIKeyJFOQQYBYNKHIMA-UHFFFAOYSA-N
XLogP0.85
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70384209
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67871433
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
CID 46190776
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 54410705
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 14576609
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 170454882) is 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CC(CO)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(O)c21.
What is the InChIKey of 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JFOQQYBYNKHIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-10(9-23)22-8-12(18(26)27)16(24)11-7-13(19)15(17(25)14(11)22)21-5-3-20(2)4-6-21/h7-8,10,23,25H,3-6,9H2,1-2H3,(H,26,27).
What are the key properties of 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170454882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).