8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H28ClFN6O — CID 137486517

IUPAC8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccc(F)c(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN([C@H]3CCOC3)C4)CC2)n1
InChIInChI=1S/C25H28ClFN6O/c1-16-2-4-21(27)25(28-16)31-9-6-17(7-10-31)24-30-29-23-14-32(20-8-11-34-15-20)13-18-12-19(26)3-5-22(18)33(23)24/h2-5,12,17,20H,6-11,13-15H2,1H3/t20-/m0/s1
InChIKeyWGXVQXQGDXHSRE-FQEVSTJZSA-N
MW482.99 g/mol
LogP4.25
Rot. Bonds3

About 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486517) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137486517
Molecular FormulaC25H28ClFN6O
Molecular Weight482.99 g/mol
Exact Mass482.20
IUPAC Name8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccc(F)c(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN([C@H]3CCOC3)C4)CC2)n1
InChIInChI=1S/C25H28ClFN6O/c1-16-2-4-21(27)25(28-16)31-9-6-17(7-10-31)24-30-29-23-14-32(20-8-11-34-15-20)13-18-12-19(26)3-5-22(18)33(23)24/h2-5,12,17,20H,6-11,13-15H2,1H3/t20-/m0/s1
InChIKeyWGXVQXQGDXHSRE-FQEVSTJZSA-N
XLogP4.25
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-chloro-1-[2-(3-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486526
8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485290
8-chloro-1-[2-(6-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486348
8-chloro-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486616
8-chloro-5-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485520
8-chloro-1-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-6-yl]-5-[(3R)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486318
8-chloro-5-[(3S)-oxolan-3-yl]-1-[2-[6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486622
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
3-[4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole
CID 137485136
8-chloro-1-[6-(3,5-difluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389418
8-chloro-1-[6-(2,4-difluoro-5-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389237
8-chloro-5-[(3R)-oxolan-3-yl]-1-(4-pyrimidin-4-ylpiperazin-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 147251065

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486517) is 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccc(F)c(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN([C@H]3CCOC3)C4)CC2)n1.
What is the InChIKey of 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WGXVQXQGDXHSRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-16-2-4-21(27)25(28-16)31-9-6-17(7-10-31)24-30-29-23-14-32(20-8-11-34-15-20)13-18-12-19(26)3-5-22(18)33(23)24/h2-5,12,17,20H,6-11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 482.99 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).