1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H25FN6O — CID 137485037

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

1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485037) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485037
• Molecular Formula: C23H25FN6O
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.21
• IUPAC Name: 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1ccc2c(c1)CN(C)Cc1nnc(C3CC4(C3)CN(c3ccc(F)cn3)C4)n1-2
• InChI: InChI=1S/C23H25FN6O/c1-28-11-15-7-18(31-2)4-5-19(15)30-21(12-28)26-27-22(30)16-8-23(9-16)13-29(14-23)20-6-3-17(24)10-25-20/h3-7,10,16H,8-9,11-14H2,1-2H3
• InChIKey: BKRGKLAISYARHZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485037) is 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1ccc2c(c1)CN(C)Cc1nnc(C3CC4(C3)CN(c3ccc(F)cn3)C4)n1-2.

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

The InChIKey is BKRGKLAISYARHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-28-11-15-7-18(31-2)4-5-19(15)30-21(12-28)26-27-22(30)16-8-23(9-16)13-29(14-23)20-6-3-17(24)10-25-20/h3-7,10,16H,8-9,11-14H2,1-2H3.

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

1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 420.49 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).