2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid

C23H20FN3O3 — CID 70664692

IUPAC2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H20FN3O3/c1-13-4-2-3-9-27(13)22-21(20-12-15-10-16(24)6-8-19(15)30-20)25-17-7-5-14(23(28)29)11-18(17)26-22/h5-8,10-13H,2-4,9H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyCSTJTUFMIXTJLT-ZDUSSCGKSA-N
MW405.43 g/mol
LogP5.26
Rot. Bonds3

About 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid

2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70664692) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70664692
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C23H20FN3O3/c1-13-4-2-3-9-27(13)22-21(20-12-15-10-16(24)6-8-19(15)30-20)25-17-7-5-14(23(28)29)11-18(17)26-22/h5-8,10-13H,2-4,9H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyCSTJTUFMIXTJLT-ZDUSSCGKSA-N
XLogP5.26
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid (CID 70664692) is 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is CSTJTUFMIXTJLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-13-4-2-3-9-27(13)22-21(20-12-15-10-16(24)6-8-19(15)30-20)25-17-7-5-14(23(28)29)11-18(17)26-22/h5-8,10-13H,2-4,9H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid?
2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpiperidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).