1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one

C24H25ClFN7O — CID 167390000

IUPAC1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1
InChIInChI=1S/C24H25ClFN7O/c1-15(2)22(34)30-9-16-7-17(25)3-5-19(16)33-21(10-30)28-29-23(33)32-13-24(14-32)11-31(12-24)20-6-4-18(26)8-27-20/h3-8,15H,9-14H2,1-2H3
InChIKeyRUVQUOYWMWEPNW-UHFFFAOYSA-N
MW481.96 g/mol
LogP3.28
Rot. Bonds3

About 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one

1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one (PubChem CID 167390000) has the molecular formula C24H25ClFN7O and a molecular weight of 481.96 g/mol. Its IUPAC name is 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one
PubChem CID167390000
Molecular FormulaC24H25ClFN7O
Molecular Weight481.96 g/mol
Exact Mass481.18
IUPAC Name1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1
InChIInChI=1S/C24H25ClFN7O/c1-15(2)22(34)30-9-16-7-17(25)3-5-19(16)33-21(10-30)28-29-23(33)32-13-24(14-32)11-31(12-24)20-6-4-18(26)8-27-20/h3-8,15H,9-14H2,1-2H3
InChIKeyRUVQUOYWMWEPNW-UHFFFAOYSA-N
XLogP3.28
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
CID 154929229
8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389515
[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
[(2S)-butan-2-yl] 8-chloro-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-5-carboxylate
CID 167389927
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
2-[8-chloro-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 167389665
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
2-[8-chloro-1-(6-pyrazin-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]propanenitrile
CID 167389776
1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone
CID 137485130
[6-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
CID 154934897
8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389480
[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
CID 167390016

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one (CID 167390000) is 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one is CC(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1.
What is the InChIKey of 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one?
The InChIKey is RUVQUOYWMWEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O/c1-15(2)22(34)30-9-16-7-17(25)3-5-19(16)33-21(10-30)28-29-23(33)32-13-24(14-32)11-31(12-24)20-6-4-18(26)8-27-20/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one?
1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one has a molecular weight of 481.96 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 167390000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).