2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid

C21H21FN4O2 — CID 50991568

IUPAC2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C21H21FN4O2/c1-26(16-8-10-23-11-9-16)20-19(13-2-5-15(22)6-3-13)24-17-7-4-14(21(27)28)12-18(17)25-20/h2-7,12,16,23H,8-11H2,1H3,(H,27,28)
InChIKeyYBSWQCILJHSKIU-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.32
Rot. Bonds4

About 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid

2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991568) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991568
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCNCC1
InChIInChI=1S/C21H21FN4O2/c1-26(16-8-10-23-11-9-16)20-19(13-2-5-15(22)6-3-13)24-17-7-4-14(21(27)28)12-18(17)25-20/h2-7,12,16,23H,8-11H2,1H3,(H,27,28)
InChIKeyYBSWQCILJHSKIU-UHFFFAOYSA-N
XLogP3.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid (CID 50991568) is 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid is CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCNCC1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is YBSWQCILJHSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-26(16-8-10-23-11-9-16)20-19(13-2-5-15(22)6-3-13)24-17-7-4-14(21(27)28)12-18(17)25-20/h2-7,12,16,23H,8-11H2,1H3,(H,27,28).
What are the key properties of 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[methyl(piperidin-4-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).