1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile

C26H27ClN8 — CID 137486759

IUPAC1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
SMILESCc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(C#N)CC3)C4)C2)C1
InChIInChI=1S/C26H27ClN8/c1-17-23(30-7-6-29-17)34-15-26(16-34)9-19(10-26)24-32-31-22-12-33(14-25(13-28)4-5-25)11-18-8-20(27)2-3-21(18)35(22)24/h2-3,6-8,19H,4-5,9-12,14-16H2,1H3
InChIKeyHIMWOESCQDWKQB-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.02
Rot. Bonds4

About 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile

1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 137486759) has the molecular formula C26H27ClN8 and a molecular weight of 487.01 g/mol. Its IUPAC name is 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
PubChem CID137486759
Molecular FormulaC26H27ClN8
Molecular Weight487.01 g/mol
Exact Mass486.20
IUPAC Name1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
SMILESCc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(C#N)CC3)C4)C2)C1
InChIInChI=1S/C26H27ClN8/c1-17-23(30-7-6-29-17)34-15-26(16-34)9-19(10-26)24-32-31-22-12-33(14-25(13-28)4-5-25)11-18-8-20(27)2-3-21(18)35(22)24/h2-3,6-8,19H,4-5,9-12,14-16H2,1H3
InChIKeyHIMWOESCQDWKQB-UHFFFAOYSA-N
XLogP4.02
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[[8-chloro-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
CID 137486864
8-chloro-1-[2-(3-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485710
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-[(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-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-[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-5-[(1-fluorocyclopropyl)methyl]-1-[2-(6-methylpyrazin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486760
8-chloro-1-[2-(3,5-difluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3-fluorooxetan-3-yl)methyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485912
2-[8-chloro-1-[2-[3-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 142492891
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile (CID 137486759) is 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile is Cc1nccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(C#N)CC3)C4)C2)C1.
What is the InChIKey of 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is HIMWOESCQDWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8/c1-17-23(30-7-6-29-17)34-15-26(16-34)9-19(10-26)24-32-31-22-12-33(14-25(13-28)4-5-25)11-18-8-20(27)2-3-21(18)35(22)24/h2-3,6-8,19H,4-5,9-12,14-16H2,1H3.
What are the key properties of 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile?
1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 487.01 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-chloro-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]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 137486759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).