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

C21H18FN3O3 — CID 50991663

IUPAC2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C21H18FN3O3/c1-11(2)25(3)20-19(18-10-13-8-14(22)5-7-17(13)28-18)23-15-6-4-12(21(26)27)9-16(15)24-20/h4-11H,1-3H3,(H,26,27)
InChIKeyJANPZECAFMRBBL-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.72
Rot. Bonds4

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

2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 50991663) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID50991663
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C21H18FN3O3/c1-11(2)25(3)20-19(18-10-13-8-14(22)5-7-17(13)28-18)23-15-6-4-12(21(26)27)9-16(15)24-20/h4-11H,1-3H3,(H,26,27)
InChIKeyJANPZECAFMRBBL-UHFFFAOYSA-N
XLogP4.72
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.72
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-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 50991663) is 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is JANPZECAFMRBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-11(2)25(3)20-19(18-10-13-8-14(22)5-7-17(13)28-18)23-15-6-4-12(21(26)27)9-16(15)24-20/h4-11H,1-3H3,(H,26,27).
What are the key properties of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 4.72, 4 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-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).