[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

C22H23ClF3N5O — CID 137485983

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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)C2)C1
InChIInChI=1S/C22H23ClF3N5O/c23-16-3-4-17-14(5-16)8-29(12-22(24,25)26)9-18-27-28-19(31(17)18)15-6-21(7-15)10-30(11-21)20(32)13-1-2-13/h3-5,13,15H,1-2,6-12H2
InChIKeyCUEHTYJZSNPMOE-UHFFFAOYSA-N
MW465.91 g/mol
LogP3.91
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone

[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 (PubChem CID 137485983) has the molecular formula C22H23ClF3N5O and a molecular weight of 465.91 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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone.

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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
PubChem CID137485983
Molecular FormulaC22H23ClF3N5O
Molecular Weight465.91 g/mol
Exact Mass465.15
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)C2)C1
InChIInChI=1S/C22H23ClF3N5O/c23-16-3-4-17-14(5-16)8-29(12-22(24,25)26)9-18-27-28-19(31(17)18)15-6-21(7-15)10-30(11-21)20(32)13-1-2-13/h3-5,13,15H,1-2,6-12H2
InChIKeyCUEHTYJZSNPMOE-UHFFFAOYSA-N
XLogP3.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone with MolForge

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Related Compounds

1-[8-chloro-1-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
CID 137485183
1-[8-chloro-1-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137484972
1-[8-chloro-1-[2-(cyclobutanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485043
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
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-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 137485594
[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
[6-[8-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 137485803
8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-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 137485544
6-[6-[8-chloro-5-(2-cyclopropyl-2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-fluoropyridine-2-carbonitrile
CID 137485759
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-1-[1-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485740

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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone?
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone (CID 137485983) 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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone.
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone?
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)(F)F)C4)C2)C1.
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone?
The InChIKey is CUEHTYJZSNPMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O/c23-16-3-4-17-14(5-16)8-29(12-22(24,25)26)9-18-27-28-19(31(17)18)15-6-21(7-15)10-30(11-21)20(32)13-1-2-13/h3-5,13,15H,1-2,6-12H2.
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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone?
[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 has a molecular weight of 465.91 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 137485983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).