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

C24H26ClN7 — CID 137485304

IUPAC8-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
SMILESCC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3ccncn3)C4)C2)CC1
InChIInChI=1S/C24H26ClN7/c1-23(5-6-23)31-11-16-8-18(25)2-3-19(16)32-21(12-31)28-29-22(32)17-9-24(10-17)13-30(14-24)20-4-7-26-15-27-20/h2-4,7-8,15,17H,5-6,9-14H2,1H3
InChIKeyZQGGVPHZJMXBMV-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.96
Rot. Bonds3

About 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

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 (PubChem CID 137485304) has the molecular formula C24H26ClN7 and a molecular weight of 447.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID137485304
Molecular FormulaC24H26ClN7
Molecular Weight447.97 g/mol
Exact Mass447.19
IUPAC Name8-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
SMILESCC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3ccncn3)C4)C2)CC1
InChIInChI=1S/C24H26ClN7/c1-23(5-6-23)31-11-16-8-18(25)2-3-19(16)32-21(12-31)28-29-22(32)17-9-24(10-17)13-30(14-24)20-4-7-26-15-27-20/h2-4,7-8,15,17H,5-6,9-14H2,1H3
InChIKeyZQGGVPHZJMXBMV-UHFFFAOYSA-N
XLogP3.96
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486521
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-5-(1-methylcyclopropyl)-1-piperidin-4-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486974
6-[6-[8-chloro-5-(3,3-difluoro-1-methylcyclobutyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyridine-2-carbonitrile
CID 137486400
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
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
2-[8-chloro-1-[2-(2-methylpyrimidin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486929
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-[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
8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-methyl-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 140961035
8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485798
2-[2-[8-chloro-5-(1-methylcyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(N2Cc3cc(Cl)ccc3-n3c(nnc3C3CC4(C3)CN(c3ccncn3)C4)C2)CC1.
What is the InChIKey of 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?
The InChIKey is ZQGGVPHZJMXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7/c1-23(5-6-23)31-11-16-8-18(25)2-3-19(16)32-21(12-31)28-29-22(32)17-9-24(10-17)13-30(14-24)20-4-7-26-15-27-20/h2-4,7-8,15,17H,5-6,9-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 447.97 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137485304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).