3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

C22H22FN3O2 — CID 50991401

IUPAC3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESCC1(C)CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O2/c1-22(2)10-3-11-26(13-22)20-19(14-4-7-16(23)8-5-14)24-17-9-6-15(21(27)28)12-18(17)25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,27,28)
InChIKeyWFZHQPVGJAHSMC-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.76
Rot. Bonds3

About 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (PubChem CID 50991401) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
PubChem CID50991401
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESCC1(C)CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O2/c1-22(2)10-3-11-26(13-22)20-19(14-4-7-16(23)8-5-14)24-17-9-6-15(21(27)28)12-18(17)25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,27,28)
InChIKeyWFZHQPVGJAHSMC-UHFFFAOYSA-N
XLogP4.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (CID 50991401) is 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is CC1(C)CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1.
What is the InChIKey of 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The InChIKey is WFZHQPVGJAHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-22(2)10-3-11-26(13-22)20-19(14-4-7-16(23)8-5-14)24-17-9-6-15(21(27)28)12-18(17)25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,27,28).
What are the key properties of 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).