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

C20H21ClN8 — CID 167389246

IUPAC8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4cccnn4)C3)C2)C1
InChIInChI=1S/C20H21ClN8/c1-26-8-14-7-15(21)4-5-16(14)29-18(9-26)24-25-19(29)28-12-20(13-28)10-27(11-20)17-3-2-6-22-23-17/h2-7H,8-13H2,1H3
InChIKeyRLCQNBOXLIVBSV-UHFFFAOYSA-N
MW408.90 g/mol
LogP1.98
Rot. Bonds2

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

8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389246) has the molecular formula C20H21ClN8 and a molecular weight of 408.90 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID167389246
Molecular FormulaC20H21ClN8
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Name8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4cccnn4)C3)C2)C1
InChIInChI=1S/C20H21ClN8/c1-26-8-14-7-15(21)4-5-16(14)29-18(9-26)24-25-19(29)28-12-20(13-28)10-27(11-20)17-3-2-6-22-23-17/h2-7H,8-13H2,1H3
InChIKeyRLCQNBOXLIVBSV-UHFFFAOYSA-N
XLogP1.98
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-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-methyl-1-[6-(6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389814
8-chloro-5-(2-methoxyethyl)-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 151990276
[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
CID 167390016
2-[8-chloro-1-(6-pyrazin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 167389776
[(2S)-butan-2-yl] 8-chloro-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 167389927
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-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389515
2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 167389665
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
8-chloro-1-[6-(6-fluoro-5-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389624
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 154934893

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389246) is 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4cccnn4)C3)C2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is RLCQNBOXLIVBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8/c1-26-8-14-7-15(21)4-5-16(14)29-18(9-26)24-25-19(29)28-12-20(13-28)10-27(11-20)17-3-2-6-22-23-17/h2-7H,8-13H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 408.90 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-(6-pyridazin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).