8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H24ClN7 — CID 137484932

About 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137484932) has the molecular formula C22H24ClN7 and a molecular weight of 421.94 g/mol. Its IUPAC name is 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137484932
• Molecular Formula: C22H24ClN7
• Molecular Weight: 421.94 g/mol
• Exact Mass: 421.18
• IUPAC Name: 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cnccn2)C3)C1
• InChI: InChI=1S/C22H24ClN7/c1-2-28-11-15-7-17(23)3-4-18(15)30-20(12-28)26-27-21(30)16-8-22(9-16)13-29(14-22)19-10-24-5-6-25-19/h3-7,10,16H,2,8-9,11-14H2,1H3
• InChIKey: BBOWEPMSHZLHLU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.94
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137484932) is 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cnccn2)C3)C1.

What is the InChIKey of 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is BBOWEPMSHZLHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7/c1-2-28-11-15-7-17(23)3-4-18(15)30-20(12-28)26-27-21(30)16-8-22(9-16)13-29(14-22)19-10-24-5-6-25-19/h3-7,10,16H,2,8-9,11-14H2,1H3.

What are the key properties of 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 421.94 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137484932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).