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

C23H25ClN8O — CID 167389460

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

8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389460) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 167389460
• Molecular Formula: C23H25ClN8O
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.18
• IUPAC Name: 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Clc1ccc2c(c1)CN([C@@H]1CCOC1)Cc1nnc(N3CC4(CN(c5cnccn5)C4)C3)n1-2
• InChI: InChI=1S/C23H25ClN8O/c24-17-1-2-19-16(7-17)9-29(18-3-6-33-11-18)10-21-27-28-22(32(19)21)31-14-23(15-31)12-30(13-23)20-8-25-4-5-26-20/h1-2,4-5,7-8,18H,3,6,9-15H2/t18-/m1/s1
• InChIKey: YYRLITZZNFPFHS-GOSISDBHSA-N
• XLogP: 2.14
• TPSA: 75.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389460) is 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CN([C@@H]1CCOC1)Cc1nnc(N3CC4(CN(c5cnccn5)C4)C3)n1-2.

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

The InChIKey is YYRLITZZNFPFHS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25ClN8O/c24-17-1-2-19-16(7-17)9-29(18-3-6-33-11-18)10-21-27-28-22(32(19)21)31-14-23(15-31)12-30(13-23)20-8-25-4-5-26-20/h1-2,4-5,7-8,18H,3,6,9-15H2/t18-/m1/s1.

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

8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 464.96 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[(3R)-oxolan-3-yl]-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).