8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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

C27H24ClF6N5O — CID 137486016

About 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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 137486016) has the molecular formula C27H24ClF6N5O and a molecular weight of 583.96 g/mol. Its IUPAC name is 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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: 137486016
• Molecular Formula: C27H24ClF6N5O
• Molecular Weight: 583.96 g/mol
• Exact Mass: 583.16
• IUPAC Name: 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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: Fc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC4(F)COC4)C5)C3)C2)c(F)c1C(F)(F)F
• InChI: InChI=1S/C27H24ClF6N5O/c28-17-1-3-19-15(5-17)8-37(12-26(31)13-40-14-26)9-21-35-36-24(39(19)21)16-6-25(7-16)10-38(11-25)20-4-2-18(29)22(23(20)30)27(32,33)34/h1-5,16H,6-14H2
• InChIKey: YEAYADSDYYCLBX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.96
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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 137486016) is 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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 Fc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC4(F)COC4)C5)C3)C2)c(F)c1C(F)(F)F.

What is the InChIKey of 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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 YEAYADSDYYCLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF6N5O/c28-17-1-3-19-15(5-17)8-37(12-26(31)13-40-14-26)9-21-35-36-24(39(19)21)16-6-25(7-16)10-38(11-25)20-4-2-18(29)22(23(20)30)27(32,33)34/h1-5,16H,6-14H2.

What are the key properties of 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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 583.96 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[2-[2,4-difluoro-3-(trifluoromethyl)phenyl]-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 137486016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).