8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H24ClFN6 — CID 137485432

IUPAC8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)ncc1F
InChIInChI=1S/C23H24ClFN6/c1-14-5-20(26-9-18(14)25)30-12-23(13-30)7-16(8-23)22-28-27-21-11-29(2)10-15-6-17(24)3-4-19(15)31(21)22/h3-6,9,16H,7-8,10-13H2,1-2H3
InChIKeySMMGPWDXLACBTG-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.09
Rot. Bonds2

About 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485432) has the molecular formula C23H24ClFN6 and a molecular weight of 438.94 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485432
Molecular FormulaC23H24ClFN6
Molecular Weight438.94 g/mol
Exact Mass438.17
IUPAC Name8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)ncc1F
InChIInChI=1S/C23H24ClFN6/c1-14-5-20(26-9-18(14)25)30-12-23(13-30)7-16(8-23)22-28-27-21-11-29(2)10-15-6-17(24)3-4-19(15)31(21)22/h3-6,9,16H,7-8,10-13H2,1-2H3
InChIKeySMMGPWDXLACBTG-UHFFFAOYSA-N
XLogP4.09
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-8-methoxy-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485037
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-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[3-methyl-3-(trifluoromethyl)cyclobutyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 140961035
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-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 137485267
8-chloro-5-(2,2-difluorocyclopropyl)-1-[2-(5-methylpyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486788
2-[8-chloro-1-[2-(5-fluoro-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]propanenitrile
CID 137486921
8-chloro-5-(1-methylcyclopropyl)-1-(2-pyrimidin-4-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485304
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
methyl 8-chloro-1-[2-(5-fluoropyrimidin-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 137485132
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-[4-(6-fluoro-2-pyridinyl)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53494679

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485432) is 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)ncc1F.
What is the InChIKey of 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is SMMGPWDXLACBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6/c1-14-5-20(26-9-18(14)25)30-12-23(13-30)7-16(8-23)22-28-27-21-11-29(2)10-15-6-17(24)3-4-19(15)31(21)22/h3-6,9,16H,7-8,10-13H2,1-2H3.
What are the key properties of 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 438.94 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(5-fluoro-4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).