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

C23H26ClN7O — CID 151990276

IUPAC8-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
SMILESCOCCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccccn4)C3)C2)C1
InChIInChI=1S/C23H26ClN7O/c1-32-9-8-28-11-17-10-18(24)5-6-19(17)31-21(12-28)26-27-22(31)30-15-23(16-30)13-29(14-23)20-4-2-3-7-25-20/h2-7,10H,8-9,11-16H2,1H3
InChIKeyUENFWUWHMGVMON-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.60
Rot. Bonds5

About 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

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 (PubChem CID 151990276) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID151990276
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name8-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
SMILESCOCCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccccn4)C3)C2)C1
InChIInChI=1S/C23H26ClN7O/c1-32-9-8-28-11-17-10-18(24)5-6-19(17)31-21(12-28)26-27-22(31)30-15-23(16-30)13-29(14-23)20-4-2-3-7-25-20/h2-7,10H,8-9,11-16H2,1H3
InChIKeyUENFWUWHMGVMON-UHFFFAOYSA-N
XLogP2.60
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[(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
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-1-[6-(6-methylpyrimidin-4-yl)-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 167389423
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
8-chloro-5-[(1-fluorocyclopropyl)methyl]-1-[6-(3-methylpyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389216
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
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-(4-fluoropyrimidin-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]-N,N-dimethylacetamide
CID 167389574
6-[2-[8-chloro-5-[(1-fluorocyclopropyl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-3-fluoropyridine-2-carbonitrile
CID 167389530
8-chloro-5-[(1-fluorocyclopropyl)methyl]-1-[6-(5-fluoro-4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389795
methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
CID 21064041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccccn4)C3)C2)C1.
What is the InChIKey of 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?
The InChIKey is UENFWUWHMGVMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O/c1-32-9-8-28-11-17-10-18(24)5-6-19(17)31-21(12-28)26-27-22(31)30-15-23(16-30)13-29(14-23)20-4-2-3-7-25-20/h2-7,10H,8-9,11-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 451.96 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151990276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).