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

C25H24ClF3N6O — CID 137485912

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

8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485912) has the molecular formula C25H24ClF3N6O and a molecular weight of 516.96 g/mol. Its IUPAC name is 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485912
• Molecular Formula: C25H24ClF3N6O
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.17
• IUPAC Name: 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Fc1cnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC4(F)COC4)C5)C3)C2)c(F)c1
• InChI: InChI=1S/C25H24ClF3N6O/c26-17-1-2-20-15(3-17)8-33(12-25(29)13-36-14-25)9-21-31-32-22(35(20)21)16-5-24(6-16)10-34(11-24)23-19(28)4-18(27)7-30-23/h1-4,7,16H,5-6,8-14H2
• InChIKey: WYQPNPQPYQDIMZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485912) is 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1cnc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC4(F)COC4)C5)C3)C2)c(F)c1.

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

The InChIKey is WYQPNPQPYQDIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O/c26-17-1-2-20-15(3-17)8-33(12-25(29)13-36-14-25)9-21-31-32-22(35(20)21)16-5-24(6-16)10-34(11-24)23-19(28)4-18(27)7-30-23/h1-4,7,16H,5-6,8-14H2.

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

8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 516.96 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).