methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C22H22ClN7O2 — CID 137484995

About methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137484995) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 137484995
• Molecular Formula: C22H22ClN7O2
• Molecular Weight: 451.92 g/mol
• Exact Mass: 451.15
• IUPAC Name: methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• SMILES: COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccnn2)C3)C1
• InChI: InChI=1S/C22H22ClN7O2/c1-32-21(31)28-10-14-7-16(23)4-5-17(14)30-19(11-28)26-27-20(30)15-8-22(9-15)12-29(13-22)18-3-2-6-24-25-18/h2-7,15H,8-13H2,1H3
• InChIKey: VDVOGYKCOWEEGH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.92
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137484995) is methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

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

The canonical SMILES for methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccnn2)C3)C1.

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

The InChIKey is VDVOGYKCOWEEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-32-21(31)28-10-14-7-16(23)4-5-17(14)30-19(11-28)26-27-20(30)15-8-22(9-15)12-29(13-22)18-3-2-6-24-25-18/h2-7,15H,8-13H2,1H3.

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

methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 451.92 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137484995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).