3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid

C22H20FN3O3 — CID 70664765

IUPAC3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
SMILESCC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H20FN3O3/c1-4-12(2)26(3)21-20(19-11-14-9-15(23)6-8-18(14)29-19)24-16-7-5-13(22(27)28)10-17(16)25-21/h5-12H,4H2,1-3H3,(H,27,28)/t12-/m1/s1
InChIKeySPJIAKWTNRHZMZ-GFCCVEGCSA-N
MW393.42 g/mol
LogP5.11
Rot. Bonds5

About 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid

3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid (PubChem CID 70664765) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
PubChem CID70664765
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid
SMILESCC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H20FN3O3/c1-4-12(2)26(3)21-20(19-11-14-9-15(23)6-8-18(14)29-19)24-16-7-5-13(22(27)28)10-17(16)25-21/h5-12H,4H2,1-3H3,(H,27,28)/t12-/m1/s1
InChIKeySPJIAKWTNRHZMZ-GFCCVEGCSA-N
XLogP5.11
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid (CID 70664765) is 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid is CC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.
What is the InChIKey of 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
The InChIKey is SPJIAKWTNRHZMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-4-12(2)26(3)21-20(19-11-14-9-15(23)6-8-18(14)29-19)24-16-7-5-13(22(27)28)10-17(16)25-21/h5-12H,4H2,1-3H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid?
3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-butan-2-yl]-methylamino]-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).