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

C25H27ClFN7O — CID 137485724

About 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485724) has the molecular formula C25H27ClFN7O and a molecular weight of 495.99 g/mol. Its IUPAC name is 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485724
• Molecular Formula: C25H27ClFN7O
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.19
• IUPAC Name: 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1cncc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC4(F)COC4)C5)C3)C2)n1
• InChI: InChI=1S/C25H27ClFN7O/c1-16-7-28-8-21(29-16)33-11-24(12-33)5-18(6-24)23-31-30-22-10-32(13-25(27)14-35-15-25)9-17-4-19(26)2-3-20(17)34(22)23/h2-4,7-8,18H,5-6,9-15H2,1H3
• InChIKey: SFKMBFJFOSBBNK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485724) is 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cncc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC4(F)COC4)C5)C3)C2)n1.

What is the InChIKey of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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 SFKMBFJFOSBBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O/c1-16-7-28-8-21(29-16)33-11-24(12-33)5-18(6-24)23-31-30-22-10-32(13-25(27)14-35-15-25)9-17-4-19(26)2-3-20(17)34(22)23/h2-4,7-8,18H,5-6,9-15H2,1H3.

What are the key properties of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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 495.99 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[2-(6-methylpyrazin-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 137485724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).