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

C23H25ClFN9O — CID 167389574

IUPAC2-[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
SMILESCN(C)C(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4nccc(F)n4)C3)C2)C1
InChIInChI=1S/C23H25ClFN9O/c1-30(2)20(35)10-31-8-15-7-16(24)3-4-17(15)34-19(9-31)28-29-22(34)33-13-23(14-33)11-32(12-23)21-26-6-5-18(25)27-21/h3-7H,8-14H2,1-2H3
InChIKeyGIHNQOYOINWXPV-UHFFFAOYSA-N
MW497.97 g/mol
LogP1.58
Rot. Bonds4

About 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

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 (PubChem CID 167389574) has the molecular formula C23H25ClFN9O and a molecular weight of 497.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167389574
Molecular FormulaC23H25ClFN9O
Molecular Weight497.97 g/mol
Exact Mass497.19
IUPAC Name2-[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
SMILESCN(C)C(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4nccc(F)n4)C3)C2)C1
InChIInChI=1S/C23H25ClFN9O/c1-30(2)20(35)10-31-8-15-7-16(24)3-4-17(15)34-19(9-31)28-29-22(34)33-13-23(14-33)11-32(12-23)21-26-6-5-18(25)27-21/h3-7H,8-14H2,1-2H3
InChIKeyGIHNQOYOINWXPV-UHFFFAOYSA-N
XLogP1.58
TPSA86.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[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
2-[2-[8-chloro-5-[2,2-difluoro-2-(oxetan-3-yl)ethyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389652
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
2-[2-[8-chloro-5-(1-methylcyclopropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389447
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-[6-(4-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389560
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
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
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
2-[2-[8-chloro-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidine-4-carbonitrile
CID 167389772
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4nccc(F)n4)C3)C2)C1.
What is the InChIKey of 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?
The InChIKey is GIHNQOYOINWXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN9O/c1-30(2)20(35)10-31-8-15-7-16(24)3-4-17(15)34-19(9-31)28-29-22(34)33-13-23(14-33)11-32(12-23)21-26-6-5-18(25)27-21/h3-7H,8-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 497.97 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167389574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).