N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide

C28H31FN6O2 — CID 91183129

About N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide

N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide (PubChem CID 91183129) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide
• PubChem CID: 91183129
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide
• SMILES: CCCCNC(=O)c1ccc(-c2cnc3c(NCCCN4CCCC4=O)nc4ccc(F)cc4n23)cc1
• InChI: InChI=1S/C28H31FN6O2/c1-2-3-13-31-28(37)20-9-7-19(8-10-20)24-18-32-27-26(30-14-5-16-34-15-4-6-25(34)36)33-22-12-11-21(29)17-23(22)35(24)27/h7-12,17-18H,2-6,13-16H2,1H3,(H,30,33)(H,31,37)
• InChIKey: LYZINAQOCLIDLR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

The IUPAC name of N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide (CID 91183129) is N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide.

What is the SMILES notation for N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

The canonical SMILES for N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide is CCCCNC(=O)c1ccc(-c2cnc3c(NCCCN4CCCC4=O)nc4ccc(F)cc4n23)cc1.

What is the InChIKey of N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

The InChIKey is LYZINAQOCLIDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-2-3-13-31-28(37)20-9-7-19(8-10-20)24-18-32-27-26(30-14-5-16-34-15-4-6-25(34)36)33-22-12-11-21(29)17-23(22)35(24)27/h7-12,17-18H,2-6,13-16H2,1H3,(H,30,33)(H,31,37).

What are the key properties of N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide?

N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide has a molecular weight of 502.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[8-fluoro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]imidazo[1,2-a]quinoxalin-1-yl]benzamide is sourced from PubChem (CID 91183129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).