8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C27H26ClF4N5O — CID 137486318

About 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486318) has the molecular formula C27H26ClF4N5O and a molecular weight of 547.98 g/mol. Its IUPAC name is 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486318
• Molecular Formula: C27H26ClF4N5O
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.18
• IUPAC Name: 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Fc1c(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)cccc1C(F)(F)F
• InChI: InChI=1S/C27H26ClF4N5O/c28-18-4-5-21-16(8-18)11-35(19-6-7-38-13-19)12-23-33-34-25(37(21)23)17-9-26(10-17)14-36(15-26)22-3-1-2-20(24(22)29)27(30,31)32/h1-5,8,17,19H,6-7,9-15H2/t19-/m1/s1
• InChIKey: PBAYVPJVZVARRX-LJQANCHMSA-N
• XLogP: 5.57
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486318) is 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1c(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN([C@@H]4CCOC4)C5)C3)C2)cccc1C(F)(F)F.

What is the InChIKey of 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is PBAYVPJVZVARRX-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26ClF4N5O/c28-18-4-5-21-16(8-18)11-35(19-6-7-38-13-19)12-23-33-34-25(37(21)23)17-9-26(10-17)14-36(15-26)22-3-1-2-20(24(22)29)27(30,31)32/h1-5,8,17,19H,6-7,9-15H2/t19-/m1/s1.

What are the key properties of 8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 547.98 g/mol, XLogP of 5.57, 3 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-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).