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

C64H54FN9O9 — CID 87246422

IUPAC2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(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.CC1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1.CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1)C1CC1
InChIInChI=1S/C22H19N3O3.C21H18FN3O3.C21H17N3O3/c1-13-5-4-10-25(13)21-20(19-12-14-6-2-3-7-18(14)28-19)23-16-9-8-15(22(26)27)11-17(16)24-21;1-11(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;1-24(14-7-8-14)20-19(18-11-12-4-2-3-5-17(12)27-18)22-15-9-6-13(21(25)26)10-16(15)23-20/h2-3,6-9,11-13H,4-5,10H2,1H3,(H,26,27);4-11H,1-3H3,(H,26,27);2-6,9-11,14H,7-8H2,1H3,(H,25,26)
InChIKeyFIHQTMAAZPJEAE-UHFFFAOYSA-N
MW1112.19 g/mol
LogP13.79
Rot. Bonds11

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

2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (PubChem CID 87246422) has the molecular formula C64H54FN9O9 and a molecular weight of 1112.19 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
PubChem CID87246422
Molecular FormulaC64H54FN9O9
Molecular Weight1112.19 g/mol
Exact Mass1111.40
IUPAC Name2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(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.CC1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1.CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1)C1CC1
InChIInChI=1S/C22H19N3O3.C21H18FN3O3.C21H17N3O3/c1-13-5-4-10-25(13)21-20(19-12-14-6-2-3-7-18(14)28-19)23-16-9-8-15(22(26)27)11-17(16)24-21;1-11(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;1-24(14-7-8-14)20-19(18-11-12-4-2-3-5-17(12)27-18)22-15-9-6-13(21(25)26)10-16(15)23-20/h2-3,6-9,11-13H,4-5,10H2,1H3,(H,26,27);4-11H,1-3H3,(H,26,27);2-6,9-11,14H,7-8H2,1H3,(H,25,26)
InChIKeyFIHQTMAAZPJEAE-UHFFFAOYSA-N
XLogP13.79
TPSA238.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.19
LogP ≤ 513.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid (CID 87246422) is 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;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.CC1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1.CN(c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1)C1CC1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
The InChIKey is FIHQTMAAZPJEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3.C21H18FN3O3.C21H17N3O3/c1-13-5-4-10-25(13)21-20(19-12-14-6-2-3-7-18(14)28-19)23-16-9-8-15(22(26)27)11-17(16)24-21;1-11(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;1-24(14-7-8-14)20-19(18-11-12-4-2-3-5-17(12)27-18)22-15-9-6-13(21(25)26)10-16(15)23-20/h2-3,6-9,11-13H,4-5,10H2,1H3,(H,26,27);4-11H,1-3H3,(H,26,27);2-6,9-11,14H,7-8H2,1H3,(H,25,26).
What are the key properties of 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid?
2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)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 1112.19 g/mol, XLogP of 13.79, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[cyclopropyl(methyl)amino]quinoxaline-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 87246422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).