2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile

C22H22ClN9 — CID 167389776

About 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile

2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile (PubChem CID 167389776) has the molecular formula C22H22ClN9 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile
• PubChem CID: 167389776
• Molecular Formula: C22H22ClN9
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile
• SMILES: CC(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4cnccn4)C3)C2)C1
• InChI: InChI=1S/C22H22ClN9/c1-15(7-24)29-9-16-6-17(23)2-3-18(16)32-20(10-29)27-28-21(32)31-13-22(14-31)11-30(12-22)19-8-25-4-5-26-19/h2-6,8,15H,9-14H2,1H3
• InChIKey: RBTRPBMHPJEJJD-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile?

The IUPAC name of 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile (CID 167389776) is 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile.

What is the SMILES notation for 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile?

The canonical SMILES for 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile is CC(C#N)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4cnccn4)C3)C2)C1.

What is the InChIKey of 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile?

The InChIKey is RBTRPBMHPJEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9/c1-15(7-24)29-9-16-6-17(23)2-3-18(16)32-20(10-29)27-28-21(32)31-13-22(14-31)11-30(12-22)19-8-25-4-5-26-19/h2-6,8,15H,9-14H2,1H3.

What are the key properties of 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile?

2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile has a molecular weight of 447.93 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-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]benzodiazepin-5-yl]propanenitrile is sourced from PubChem (CID 167389776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).