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

C27H29ClF2N6O2 — CID 161123263

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

8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 161123263) has the molecular formula C27H29ClF2N6O2 and a molecular weight of 543.02 g/mol. Its IUPAC name is 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 161123263
• Molecular Formula: C27H29ClF2N6O2
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.20
• IUPAC Name: 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3COC3)C4)C2)C1
• InChI: InChI=1S/C27H29ClF2N6O2/c1-37-22-3-2-6-31-25(22)35-14-26(15-35)8-18(9-26)24-33-32-23-11-34(16-27(29,30)19-12-38-13-19)10-17-7-20(28)4-5-21(17)36(23)24/h2-7,18-19H,8-16H2,1H3
• InChIKey: ULFNJSAPIXBDHK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 161123263) is 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)C3COC3)C4)C2)C1.

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

The InChIKey is ULFNJSAPIXBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N6O2/c1-37-22-3-2-6-31-25(22)35-14-26(15-35)8-18(9-26)24-33-32-23-11-34(16-27(29,30)19-12-38-13-19)10-17-7-20(28)4-5-21(17)36(23)24/h2-7,18-19H,8-16H2,1H3.

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

8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 543.02 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-1-[2-(3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 161123263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).