2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide

C25H29ClN8O — CID 137486793

IUPAC2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide
SMILESCc1cncc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC(=O)N(C)C)C5)C3)C2)n1
InChIInChI=1S/C25H29ClN8O/c1-16-9-27-10-21(28-16)33-14-25(15-33)7-18(8-25)24-30-29-22-12-32(13-23(35)31(2)3)11-17-6-19(26)4-5-20(17)34(22)24/h4-6,9-10,18H,7-8,11-15H2,1-3H3
InChIKeyQCIPAHBGMQAQLI-UHFFFAOYSA-N
MW493.02 g/mol
LogP2.81
Rot. Bonds4

About 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide

2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide (PubChem CID 137486793) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide
PubChem CID137486793
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide
SMILESCc1cncc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC(=O)N(C)C)C5)C3)C2)n1
InChIInChI=1S/C25H29ClN8O/c1-16-9-27-10-21(28-16)33-14-25(15-33)7-18(8-25)24-30-29-22-12-32(13-23(35)31(2)3)11-17-6-19(26)4-5-20(17)34(22)24/h4-6,9-10,18H,7-8,11-15H2,1-3H3
InChIKeyQCIPAHBGMQAQLI-UHFFFAOYSA-N
XLogP2.81
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

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-5-[(3-fluorooxetan-3-yl)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 137485724
2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
CID 137486450
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
1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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 137485103
1-[8-chloro-1-(2-pyrazin-2-yl-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 137485052
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
1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
CID 140961039
1,3-difluoropropan-2-yl 8-chloro-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-5-carboxylate
CID 137485254
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
[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

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide (CID 137486793) is 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide is Cc1cncc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(CC(=O)N(C)C)C5)C3)C2)n1.
What is the InChIKey of 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide?
The InChIKey is QCIPAHBGMQAQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-16-9-27-10-21(28-16)33-14-25(15-33)7-18(8-25)24-30-29-22-12-32(13-23(35)31(2)3)11-17-6-19(26)4-5-20(17)34(22)24/h4-6,9-10,18H,7-8,11-15H2,1-3H3.
What are the key properties of 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide?
2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide has a molecular weight of 493.02 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-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]benzodiazepin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 137486793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).