[2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate

C40H34FN7O4 — CID 123454270

About [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate

[2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate (PubChem CID 123454270) has the molecular formula C40H34FN7O4 and a molecular weight of 695.76 g/mol. Its IUPAC name is [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate
• PubChem CID: 123454270
• Molecular Formula: C40H34FN7O4
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.27
• IUPAC Name: [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate
• SMILES: CC(C)N(C)c1nc2cc(C(=O)OC(=O)c3ccc4nc(-c5cc6ccccc6o5)c(N5CCCC5C)nc4c3)ccc2nc1-c1ccc(F)nc1
• InChI: InChI=1S/C40H34FN7O4/c1-22(2)47(4)37-35(27-13-16-34(41)42-21-27)43-28-14-11-25(18-30(28)45-37)39(49)52-40(50)26-12-15-29-31(19-26)46-38(48-17-7-8-23(48)3)36(44-29)33-20-24-9-5-6-10-32(24)51-33/h5-6,9-16,18-23H,7-8,17H2,1-4H3
• InChIKey: YTUYPRYWMOGHIL-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 127.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate?

The IUPAC name of [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate (CID 123454270) is [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate.

What is the SMILES notation for [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate?

The canonical SMILES for [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate is CC(C)N(C)c1nc2cc(C(=O)OC(=O)c3ccc4nc(-c5cc6ccccc6o5)c(N5CCCC5C)nc4c3)ccc2nc1-c1ccc(F)nc1.

What is the InChIKey of [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate?

The InChIKey is YTUYPRYWMOGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34FN7O4/c1-22(2)47(4)37-35(27-13-16-34(41)42-21-27)43-28-14-11-25(18-30(28)45-37)39(49)52-40(50)26-12-15-29-31(19-26)46-38(48-17-7-8-23(48)3)36(44-29)33-20-24-9-5-6-10-32(24)51-33/h5-6,9-16,18-23H,7-8,17H2,1-4H3.

What are the key properties of [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate?

[2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate has a molecular weight of 695.76 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-fluoro-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbonyl] 2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoxaline-6-carboxylate is sourced from PubChem (CID 123454270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).