3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

C23H23FN4O3 — CID 50991570

IUPAC3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESCC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O3/c1-14(29)27(2)18-9-11-28(12-10-18)22-21(15-3-6-17(24)7-4-15)25-19-8-5-16(23(30)31)13-20(19)26-22/h3-8,13,18H,9-12H2,1-2H3,(H,30,31)
InChIKeyNHXLUQIXGAZLHB-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.58
Rot. Bonds4

About 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (PubChem CID 50991570) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
PubChem CID50991570
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESCC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O3/c1-14(29)27(2)18-9-11-28(12-10-18)22-21(15-3-6-17(24)7-4-15)25-19-8-5-16(23(30)31)13-20(19)26-22/h3-8,13,18H,9-12H2,1-2H3,(H,30,31)
InChIKeyNHXLUQIXGAZLHB-UHFFFAOYSA-N
XLogP3.58
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (CID 50991570) is 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is CC(=O)N(C)C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The InChIKey is NHXLUQIXGAZLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14(29)27(2)18-9-11-28(12-10-18)22-21(15-3-6-17(24)7-4-15)25-19-8-5-16(23(30)31)13-20(19)26-22/h3-8,13,18H,9-12H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).