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

C21H20FN3O3 — CID 50991492

IUPAC2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C21H20FN3O3/c1-25(16-8-10-28-11-9-16)20-19(13-2-5-15(22)6-3-13)23-17-7-4-14(21(26)27)12-18(17)24-20/h2-7,12,16H,8-11H2,1H3,(H,26,27)
InChIKeyZOIQHJYRKIJRGL-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.75
Rot. Bonds4

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

2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991492) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991492
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C21H20FN3O3/c1-25(16-8-10-28-11-9-16)20-19(13-2-5-15(22)6-3-13)23-17-7-4-14(21(26)27)12-18(17)24-20/h2-7,12,16H,8-11H2,1H3,(H,26,27)
InChIKeyZOIQHJYRKIJRGL-UHFFFAOYSA-N
XLogP3.75
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid (CID 50991492) is 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid is CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is ZOIQHJYRKIJRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-25(16-8-10-28-11-9-16)20-19(13-2-5-15(22)6-3-13)23-17-7-4-14(21(26)27)12-18(17)24-20/h2-7,12,16H,8-11H2,1H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 381.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[methyl(oxan-4-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).