8-chloro-5-(oxetan-3-yl)-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

C24H25ClN6O — CID 137357381

IUPAC8-chloro-5-(oxetan-3-yl)-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
SMILESClc1ccc2c(c1)CN(C1COC1)Cc1nnc(C3CC4(C3)CN(c3ccccn3)C4)n1-2
InChIInChI=1S/C24H25ClN6O/c25-18-4-5-20-16(7-18)10-29(19-12-32-13-19)11-22-27-28-23(31(20)22)17-8-24(9-17)14-30(15-24)21-3-1-2-6-26-21/h1-7,17,19H,8-15H2
InChIKeyXKINOJQPLUWJGZ-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.41
Rot. Bonds3

About 8-chloro-5-(oxetan-3-yl)-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

8-chloro-5-(oxetan-3-yl)-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 (PubChem CID 137357381) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 8-chloro-5-(oxetan-3-yl)-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.

Molecular Properties

Compound Name8-chloro-5-(oxetan-3-yl)-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
PubChem CID137357381
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name8-chloro-5-(oxetan-3-yl)-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
SMILESClc1ccc2c(c1)CN(C1COC1)Cc1nnc(C3CC4(C3)CN(c3ccccn3)C4)n1-2
InChIInChI=1S/C24H25ClN6O/c25-18-4-5-20-16(7-18)10-29(19-12-32-13-19)11-22-27-28-23(31(20)22)17-8-24(9-17)14-30(15-24)21-3-1-2-6-26-21/h1-7,17,19H,8-15H2
InChIKeyXKINOJQPLUWJGZ-UHFFFAOYSA-N
XLogP3.41
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(oxetan-3-yl)-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?
The IUPAC name of 8-chloro-5-(oxetan-3-yl)-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 (CID 137357381) is 8-chloro-5-(oxetan-3-yl)-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.
What is the SMILES notation for 8-chloro-5-(oxetan-3-yl)-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?
The canonical SMILES for 8-chloro-5-(oxetan-3-yl)-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 is Clc1ccc2c(c1)CN(C1COC1)Cc1nnc(C3CC4(C3)CN(c3ccccn3)C4)n1-2.
What is the InChIKey of 8-chloro-5-(oxetan-3-yl)-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?
The InChIKey is XKINOJQPLUWJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c25-18-4-5-20-16(7-18)10-29(19-12-32-13-19)11-22-27-28-23(31(20)22)17-8-24(9-17)14-30(15-24)21-3-1-2-6-26-21/h1-7,17,19H,8-15H2.
What are the key properties of 8-chloro-5-(oxetan-3-yl)-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?
8-chloro-5-(oxetan-3-yl)-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 has a molecular weight of 448.96 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(oxetan-3-yl)-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 is sourced from PubChem (CID 137357381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).