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

C22H25ClN8O — CID 147251065

IUPAC8-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
SMILESClc1ccc2c(c1)CN([C@@H]1CCOC1)Cc1nnc(N3CCN(c4ccncn4)CC3)n1-2
InChIInChI=1S/C22H25ClN8O/c23-17-1-2-19-16(11-17)12-30(18-4-10-32-14-18)13-21-26-27-22(31(19)21)29-8-6-28(7-9-29)20-3-5-24-15-25-20/h1-3,5,11,15,18H,4,6-10,12-14H2/t18-/m1/s1
InChIKeyCMRWLDYBHUZPTM-GOSISDBHSA-N
MW452.95 g/mol
LogP2.14
Rot. Bonds3

About 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

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 (PubChem CID 147251065) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID147251065
Molecular FormulaC22H25ClN8O
Molecular Weight452.95 g/mol
Exact Mass452.18
IUPAC Name8-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
SMILESClc1ccc2c(c1)CN([C@@H]1CCOC1)Cc1nnc(N3CCN(c4ccncn4)CC3)n1-2
InChIInChI=1S/C22H25ClN8O/c23-17-1-2-19-16(11-17)12-30(18-4-10-32-14-18)13-21-26-27-22(31(19)21)29-8-6-28(7-9-29)20-3-5-24-15-25-20/h1-3,5,11,15,18H,4,6-10,12-14H2/t18-/m1/s1
InChIKeyCMRWLDYBHUZPTM-GOSISDBHSA-N
XLogP2.14
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-5-[(3R)-oxolan-3-yl]-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]benzodiazepine
CID 167389460
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-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-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
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
8-chloro-5-cyclopropyl-1-[6-(5-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 167389363
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
tert-butyl 4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazine-1-carboxylate
CID 149397087
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-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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c(c1)CN([C@@H]1CCOC1)Cc1nnc(N3CCN(c4ccncn4)CC3)n1-2.
What is the InChIKey of 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?
The InChIKey is CMRWLDYBHUZPTM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN8O/c23-17-1-2-19-16(11-17)12-30(18-4-10-32-14-18)13-21-26-27-22(31(19)21)29-8-6-28(7-9-29)20-3-5-24-15-25-20/h1-3,5,11,15,18H,4,6-10,12-14H2/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.95 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147251065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).