3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid

C21H16FN3O3 — CID 70664666

IUPAC3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1)C1CC1
InChIInChI=1S/C21H16FN3O3/c1-25(14-4-5-14)20-19(18-10-12-8-13(22)3-7-17(12)28-18)23-15-6-2-11(21(26)27)9-16(15)24-20/h2-3,6-10,14H,4-5H2,1H3,(H,26,27)
InChIKeyLJRGPOSGNRRDNU-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.48
Rot. Bonds4

About 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid

3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid (PubChem CID 70664666) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
PubChem CID70664666
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
SMILESCN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1)C1CC1
InChIInChI=1S/C21H16FN3O3/c1-25(14-4-5-14)20-19(18-10-12-8-13(22)3-7-17(12)28-18)23-15-6-2-11(21(26)27)9-16(15)24-20/h2-3,6-10,14H,4-5H2,1H3,(H,26,27)
InChIKeyLJRGPOSGNRRDNU-UHFFFAOYSA-N
XLogP4.48
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Isopropyl(methyl)amino)-2-(3-methoxyphenyl)quinoxaline-6-carboxylic acid
CID 50991117
3-(Isopropyl(methyl)amino)-2-(4-methoxyphenyl)quinoxaline-6-carboxylic acid
CID 50991209
2-(Benzofuran-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991488
US10781185, Example 98
CID 50991571
3-(2,3-Dihydrobenzo[b][1,4]oxazin-4-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 67041932
3-(Isopropyl(methyl)amino)-2-(4-(trifluoromethoxy)phenyl)quinoxaline-6-carboxylic acid
CID 67042027
US11459307, Example 73
CID 68063087
2-(Benzofuran-2-yl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513905
1-Cyclohexyl-2-(4,5-dimethyl-furan-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386563
1-Cyclohexyl-2-(5-ethyl-furan-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386811
2-[2-(Benzofuran-2-yl)-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276033
2-(5-Fluorobenzofuran-2-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991663

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid (CID 70664666) is 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid is CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
The InChIKey is LJRGPOSGNRRDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-25(14-4-5-14)20-19(18-10-12-8-13(22)3-7-17(12)28-18)23-15-6-2-11(21(26)27)9-16(15)24-20/h2-3,6-10,14H,4-5H2,1H3,(H,26,27).
What are the key properties of 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(methyl)amino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).