2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid

C20H21F2N3O6S — CID 70419054

IUPAC2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
SMILESCN1CCN(c2c(F)c(SCC(=O)O)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1
InChIInChI=1S/C20H21F2N3O6S/c1-23-4-6-24(7-5-23)17-14(21)16-13(19(15(17)22)32-9-12(26)27)18(28)11(31-20(29)30)8-25(16)10-2-3-10/h8,10H,2-7,9H2,1H3,(H,26,27)(H,29,30)
InChIKeyDHXPEFPRBBJGPT-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.60
Rot. Bonds6

About 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid

2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid (PubChem CID 70419054) has the molecular formula C20H21F2N3O6S and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
PubChem CID70419054
Molecular FormulaC20H21F2N3O6S
Molecular Weight469.47 g/mol
Exact Mass469.11
IUPAC Name2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
SMILESCN1CCN(c2c(F)c(SCC(=O)O)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1
InChIInChI=1S/C20H21F2N3O6S/c1-23-4-6-24(7-5-23)17-14(21)16-13(19(15(17)22)32-9-12(26)27)18(28)11(31-20(29)30)8-25(16)10-2-3-10/h8,10H,2-7,9H2,1H3,(H,26,27)(H,29,30)
InChIKeyDHXPEFPRBBJGPT-UHFFFAOYSA-N
XLogP2.60
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
CID 70418123
[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 22364250
[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67758773
1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
1-cyclopropyl-5-(dimethylamino)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14006871
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
1-cyclopropyl-6,8-difluoro-5-hydrazinyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15378545
1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
CID 14098539
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690625
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833

Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid (CID 70419054) is 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid is CN1CCN(c2c(F)c(SCC(=O)O)c3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1.
What is the InChIKey of 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid?
The InChIKey is DHXPEFPRBBJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O6S/c1-23-4-6-24(7-5-23)17-14(21)16-13(19(15(17)22)32-9-12(26)27)18(28)11(31-20(29)30)8-25(16)10-2-3-10/h8,10H,2-7,9H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid?
2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid has a molecular weight of 469.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid is sourced from PubChem (CID 70419054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).