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

C21H20FN3O2 — CID 50991402

IUPAC2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
SMILESCC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H20FN3O2/c1-13-3-2-10-25(12-13)20-19(14-4-7-16(22)8-5-14)23-17-9-6-15(21(26)27)11-18(17)24-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,26,27)
InChIKeyZRGDEEHQBXOIQU-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.37
Rot. Bonds3

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

2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 50991402) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID50991402
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
SMILESCC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H20FN3O2/c1-13-3-2-10-25(12-13)20-19(14-4-7-16(22)8-5-14)23-17-9-6-15(21(26)27)11-18(17)24-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,26,27)
InChIKeyZRGDEEHQBXOIQU-UHFFFAOYSA-N
XLogP4.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid (CID 50991402) is 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid is CC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is ZRGDEEHQBXOIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-13-3-2-10-25(12-13)20-19(14-4-7-16(22)8-5-14)23-17-9-6-15(21(26)27)11-18(17)24-20/h4-9,11,13H,2-3,10,12H2,1H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).