2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide

C29H29N7O2 — CID 71560919

About 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide

2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide (PubChem CID 71560919) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
• PubChem CID: 71560919
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
• SMILES: Cc1cncc(Oc2cccc(CNC(=O)C(C#N)c3nc4ccccc4nc3N3CCCCCC3)c2)n1
• InChI: InChI=1S/C29H29N7O2/c1-20-17-31-19-26(33-20)38-22-10-8-9-21(15-22)18-32-29(37)23(16-30)27-28(36-13-6-2-3-7-14-36)35-25-12-5-4-11-24(25)34-27/h4-5,8-12,15,17,19,23H,2-3,6-7,13-14,18H2,1H3,(H,32,37)
• InChIKey: WKJANFGDQQLJQF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide?

The IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide (CID 71560919) is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide?

The canonical SMILES for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide is Cc1cncc(Oc2cccc(CNC(=O)C(C#N)c3nc4ccccc4nc3N3CCCCCC3)c2)n1.

What is the InChIKey of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide?

The InChIKey is WKJANFGDQQLJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-20-17-31-19-26(33-20)38-22-10-8-9-21(15-22)18-32-29(37)23(16-30)27-28(36-13-6-2-3-7-14-36)35-25-12-5-4-11-24(25)34-27/h4-5,8-12,15,17,19,23H,2-3,6-7,13-14,18H2,1H3,(H,32,37).

What are the key properties of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide?

2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide has a molecular weight of 507.60 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide is sourced from PubChem (CID 71560919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).