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

C26H27ClF2N6O2 — CID 167389237

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

8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389237) has the molecular formula C26H27ClF2N6O2 and a molecular weight of 528.99 g/mol. Its IUPAC name is 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 167389237
• Molecular Formula: C26H27ClF2N6O2
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.19
• IUPAC Name: 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN([C@H]2CCOC2)C4)C3)c(F)cc1F
• InChI: InChI=1S/C26H27ClF2N6O2/c1-36-23-8-22(19(28)7-20(23)29)33-12-26(13-33)14-34(15-26)25-31-30-24-10-32(18-4-5-37-11-18)9-16-6-17(27)2-3-21(16)35(24)25/h2-3,6-8,18H,4-5,9-15H2,1H3/t18-/m0/s1
• InChIKey: FPLWXBRMIGZLBW-SFHVURJKSA-N
• XLogP: 3.64
• TPSA: 58.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389237) is 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-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-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN([C@H]2CCOC2)C4)C3)c(F)cc1F.

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

The InChIKey is FPLWXBRMIGZLBW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27ClF2N6O2/c1-36-23-8-22(19(28)7-20(23)29)33-12-26(13-33)14-34(15-26)25-31-30-24-10-32(18-4-5-37-11-18)9-16-6-17(27)2-3-21(16)35(24)25/h2-3,6-8,18H,4-5,9-15H2,1H3/t18-/m0/s1.

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

8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 528.99 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).