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

C26H25ClF5N5O — CID 137486188

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

8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486188) has the molecular formula C26H25ClF5N5O and a molecular weight of 553.96 g/mol. Its IUPAC name is 8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486188
• Molecular Formula: C26H25ClF5N5O
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.17
• IUPAC Name: 8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)C(F)(F)F)C5)C3)C2)c(F)cc1F
• InChI: InChI=1S/C26H25ClF5N5O/c1-14(26(30,31)32)35-10-15-5-17(27)3-4-20(15)37-23(11-35)33-34-24(37)16-8-25(9-16)12-36(13-25)21-7-22(38-2)19(29)6-18(21)28/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: DXFWEDMBSCTBEC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	5.86
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-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486188) is 8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C(C)C(F)(F)F)C5)C3)C2)c(F)cc1F.

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

The InChIKey is DXFWEDMBSCTBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF5N5O/c1-14(26(30,31)32)35-10-15-5-17(27)3-4-20(15)37-23(11-35)33-34-24(37)16-8-25(9-16)12-36(13-25)21-7-22(38-2)19(29)6-18(21)28/h3-7,14,16H,8-13H2,1-2H3.

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

8-chloro-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 553.96 g/mol, XLogP of 5.86, 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-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).