1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C19H21F2N3O4 — CID 22154683

IUPAC1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C(CO)C1
InChIInChI=1S/C19H21F2N3O4/c1-22-4-5-23(11(7-22)9-25)17-14(20)6-12-16(15(17)21)24(10-2-3-10)8-13(18(12)26)19(27)28/h6,8,10-11,25H,2-5,7,9H2,1H3,(H,27,28)
InChIKeyGFFYKHKUFFUDRE-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.43
Rot. Bonds4

About 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22154683) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID22154683
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C(CO)C1
InChIInChI=1S/C19H21F2N3O4/c1-22-4-5-23(11(7-22)9-25)17-14(20)6-12-16(15(17)21)24(10-2-3-10)8-13(18(12)26)19(27)28/h6,8,10-11,25H,2-5,7,9H2,1H3,(H,27,28)
InChIKeyGFFYKHKUFFUDRE-UHFFFAOYSA-N
XLogP1.43
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10090157
1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141479097
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19969821
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-6-fluoro-7-[2-(2-hydroxyethyl)pyrrolidin-1-yl]-8-(hydroxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 67061169
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
[1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67919952
1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 67036030
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988966

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 22154683) is 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C(CO)C1.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GFFYKHKUFFUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-22-4-5-23(11(7-22)9-25)17-14(20)6-12-16(15(17)21)24(10-2-3-10)8-13(18(12)26)19(27)28/h6,8,10-11,25H,2-5,7,9H2,1H3,(H,27,28).
What are the key properties of 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22154683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).