2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

C25H26BrN3O2 — CID 123479588

About 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide

2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (PubChem CID 123479588) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• PubChem CID: 123479588
• Molecular Formula: C25H26BrN3O2
• Molecular Weight: 480.41 g/mol
• Exact Mass: 479.12
• IUPAC Name: 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide
• SMILES: CC(C)Cc1nc2c(nc1NC(=O)Cc1ccc(Br)cc1)CCc1cc(CO)ccc1-2
• InChI: InChI=1S/C25H26BrN3O2/c1-15(2)11-22-25(29-23(31)13-16-3-7-19(26)8-4-16)28-21-10-6-18-12-17(14-30)5-9-20(18)24(21)27-22/h3-5,7-9,12,15,30H,6,10-11,13-14H2,1-2H3,(H,28,29,31)
• InChIKey: SZYWDYQTDKSCKZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide (CID 123479588) is 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is CC(C)Cc1nc2c(nc1NC(=O)Cc1ccc(Br)cc1)CCc1cc(CO)ccc1-2.

What is the InChIKey of 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

The InChIKey is SZYWDYQTDKSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-15(2)11-22-25(29-23(31)13-16-3-7-19(26)8-4-16)28-21-10-6-18-12-17(14-30)5-9-20(18)24(21)27-22/h3-5,7-9,12,15,30H,6,10-11,13-14H2,1-2H3,(H,28,29,31).

What are the key properties of 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide?

2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide has a molecular weight of 480.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[8-(hydroxymethyl)-2-(2-methylpropyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]acetamide is sourced from PubChem (CID 123479588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).