3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid

C20H22FN3O6 — CID 70464852

IUPAC3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C20H22FN3O6/c21-14-9-13-15(24(12-1-2-12)11-17(19(13)27)30-20(28)29)10-16(14)23-7-5-22(6-8-23)4-3-18(25)26/h9-12H,1-8H2,(H,25,26)(H,28,29)
InChIKeyARWQWZOSCKHADR-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.13
Rot. Bonds6

About 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid

3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid (PubChem CID 70464852) has the molecular formula C20H22FN3O6 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
PubChem CID70464852
Molecular FormulaC20H22FN3O6
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Name3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C20H22FN3O6/c21-14-9-13-15(24(12-1-2-12)11-17(19(13)27)30-20(28)29)10-16(14)23-7-5-22(6-8-23)4-3-18(25)26/h9-12H,1-8H2,(H,25,26)(H,28,29)
InChIKeyARWQWZOSCKHADR-UHFFFAOYSA-N
XLogP2.13
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-cyclopropyl-6-fluoro-7-(3-hydroxypyrrolidin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70354332
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(3-oxobutyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70474122
[1-cyclopropyl-7-(4-ethyl-3-oxopiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88691463
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
2-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]benzoic acid
CID 70448920
[1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70517151
[1-cyclopropyl-7-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67901868
[1-cyclopropyl-6-fluoro-7-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471345
[1-cyclopropyl-7-(4-ethyl-3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70470103
[7-[4-(4-chlorobutylcarbamoyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70447743
[7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67835984
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid (CID 70464852) is 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid?
The InChIKey is ARWQWZOSCKHADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6/c21-14-9-13-15(24(12-1-2-12)11-17(19(13)27)30-20(28)29)10-16(14)23-7-5-22(6-8-23)4-3-18(25)26/h9-12H,1-8H2,(H,25,26)(H,28,29).
What are the key properties of 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid?
3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid has a molecular weight of 419.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxyoxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 70464852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).