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

C22H21ClFN7O — CID 137485052

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

1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone (PubChem CID 137485052) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone.

Molecular Properties

• Compound Name: 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
• PubChem CID: 137485052
• Molecular Formula: C22H21ClFN7O
• Molecular Weight: 453.91 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
• SMILES: O=C(CF)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cnccn2)C3)C1
• InChI: InChI=1S/C22H21ClFN7O/c23-16-1-2-17-14(5-16)10-29(20(32)8-24)11-19-27-28-21(31(17)19)15-6-22(7-15)12-30(13-22)18-9-25-3-4-26-18/h1-5,9,15H,6-8,10-13H2
• InChIKey: SMJRQHKGPLNYIK-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.91
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone (CID 137485052) is 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone.

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

The canonical SMILES for 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone is O=C(CF)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cnccn2)C3)C1.

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

The InChIKey is SMJRQHKGPLNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c23-16-1-2-17-14(5-16)10-29(20(32)8-24)11-19-27-28-21(31(17)19)15-6-22(7-15)12-30(13-22)18-9-25-3-4-26-18/h1-5,9,15H,6-8,10-13H2.

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

1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone has a molecular weight of 453.91 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone is sourced from PubChem (CID 137485052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).