[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone

C22H24ClF3N6O — CID 167389270

IUPAC[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)CC1
InChIInChI=1S/C22H24ClF3N6O/c1-20(4-5-20)18(33)30-9-21(10-30)11-31(12-21)19-28-27-17-8-29(13-22(24,25)26)7-14-6-15(23)2-3-16(14)32(17)19/h2-3,6H,4-5,7-13H2,1H3
InChIKeyNKTXPOFTIFGIQB-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.25
Rot. Bonds3

About [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone

[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone (PubChem CID 167389270) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone
PubChem CID167389270
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)CC1
InChIInChI=1S/C22H24ClF3N6O/c1-20(4-5-20)18(33)30-9-21(10-30)11-31(12-21)19-28-27-17-8-29(13-22(24,25)26)7-14-6-15(23)2-3-16(14)32(17)19/h2-3,6H,4-5,7-13H2,1H3
InChIKeyNKTXPOFTIFGIQB-UHFFFAOYSA-N
XLogP3.25
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone with MolForge

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Related Compounds

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
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
[6-[8-chloro-5-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-fluorocyclopropyl)methanone
CID 167389961
[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
CID 137485983
6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 154929274
8-chloro-1-[2-(2,4-difluoro-3-methylphenyl)-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 158830401
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-(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
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-[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
[6-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
CID 154934897
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

Frequently Asked Questions

What is the IUPAC name of [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone (CID 167389270) is [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone is CC1(C(=O)N2CC3(C2)CN(c2nnc4n2-c2ccc(Cl)cc2CN(CC(F)(F)F)C4)C3)CC1.
What is the InChIKey of [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is NKTXPOFTIFGIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-20(4-5-20)18(33)30-9-21(10-30)11-31(12-21)19-28-27-17-8-29(13-22(24,25)26)7-14-6-15(23)2-3-16(14)32(17)19/h2-3,6H,4-5,7-13H2,1H3.
What are the key properties of [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone?
[6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 480.92 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[8-chloro-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-2-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 167389270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).