[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone

C21H22N4O2 — CID 133120309

About [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone

[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone (PubChem CID 133120309) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone.

Molecular Properties

• Compound Name: [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
• PubChem CID: 133120309
• Molecular Formula: C21H22N4O2
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.17
• IUPAC Name: [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
• SMILES: O=C(c1cnccn1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc3ccccc3o1)C2
• InChI: InChI=1S/C21H22N4O2/c26-21(19-10-22-7-8-23-19)25-12-15-5-6-17(13-25)24(11-15)14-18-9-16-3-1-2-4-20(16)27-18/h1-4,7-10,15,17H,5-6,11-14H2/t15-,17-/m0/s1
• InChIKey: WNUMYLPIJCNSDW-RDJZCZTQSA-N
• XLogP: 2.96
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?

The IUPAC name of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone (CID 133120309) is [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone.

What is the SMILES notation for [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?

The canonical SMILES for [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc3ccccc3o1)C2.

What is the InChIKey of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?

The InChIKey is WNUMYLPIJCNSDW-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(19-10-22-7-8-23-19)25-12-15-5-6-17(13-25)24(11-15)14-18-9-16-3-1-2-4-20(16)27-18/h1-4,7-10,15,17H,5-6,11-14H2/t15-,17-/m0/s1.

What are the key properties of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?

[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone has a molecular weight of 362.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 133120309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).