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

C21H21ClN6 — CID 137357485

IUPAC8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CC4(C3)CN(c3ccccn3)C4)n1-2
InChIInChI=1S/C21H21ClN6/c22-16-4-5-17-14(7-16)10-23-11-19-25-26-20(28(17)19)15-8-21(9-15)12-27(13-21)18-3-1-2-6-24-18/h1-7,15,23H,8-13H2
InChIKeyZHEGJHYHEOAZLR-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.30
Rot. Bonds2

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

8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137357485) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137357485
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CNCc1nnc(C3CC4(C3)CN(c3ccccn3)C4)n1-2
InChIInChI=1S/C21H21ClN6/c22-16-4-5-17-14(7-16)10-23-11-19-25-26-20(28(17)19)15-8-21(9-15)12-27(13-21)18-3-1-2-6-24-18/h1-7,15,23H,8-13H2
InChIKeyZHEGJHYHEOAZLR-UHFFFAOYSA-N
XLogP3.30
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone
CID 137485130
8-chloro-1-(4-pyrimidin-2-ylcyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493212
[(2R)-1-fluoropropan-2-yl] 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485119
8-chloro-5-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137484932
8-chloro-1-piperidin-4-yl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70334067
8-chloro-5-(1-methylcyclopropyl)-1-(2-pyrimidin-4-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485304
8-chloro-1-[2-(4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485610
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-[1,2]oxazolo[4,5-b]pyridine
CID 54577505
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
8-chloro-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-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 137486169
1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
CID 137485052
8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485432

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137357485) is 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CNCc1nnc(C3CC4(C3)CN(c3ccccn3)C4)n1-2.
What is the InChIKey of 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is ZHEGJHYHEOAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c22-16-4-5-17-14(7-16)10-23-11-19-25-26-20(28(17)19)15-8-21(9-15)12-27(13-21)18-3-1-2-6-24-18/h1-7,15,23H,8-13H2.
What are the key properties of 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 392.89 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137357485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).