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

C22H22FN3O3 — CID 50991399

IUPAC2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESCOCC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O3/c1-29-13-14-3-2-10-26(12-14)21-20(15-4-7-17(23)8-5-15)24-18-9-6-16(22(27)28)11-19(18)25-21/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,27,28)
InChIKeyBESVKGQEYPPWDB-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.00
Rot. Bonds5

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

2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991399) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50991399
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESCOCC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H22FN3O3/c1-29-13-14-3-2-10-26(12-14)21-20(15-4-7-17(23)8-5-15)24-18-9-6-16(22(27)28)11-19(18)25-21/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,27,28)
InChIKeyBESVKGQEYPPWDB-UHFFFAOYSA-N
XLogP4.00
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.00
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-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid (CID 50991399) is 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid is COCC1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is BESVKGQEYPPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-29-13-14-3-2-10-26(12-14)21-20(15-4-7-17(23)8-5-15)24-18-9-6-16(22(27)28)11-19(18)25-21/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,27,28).
What are the key properties of 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[3-(methoxymethyl)piperidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).