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

C23H26ClN7O — CID 137485136

IUPAC3-[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
SMILESClc1ccc2c(c1)CN(C1CC1)Cc1nnc(C3CCN(c4noc(C5CC5)n4)CC3)n1-2
InChIInChI=1S/C23H26ClN7O/c24-17-3-6-19-16(11-17)12-30(18-4-5-18)13-20-26-27-21(31(19)20)14-7-9-29(10-8-14)23-25-22(32-28-23)15-1-2-15/h3,6,11,14-15,18H,1-2,4-5,7-10,12-13H2
InChIKeyVARFHNUVLSNUII-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.04
Rot. Bonds4

About 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

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 (PubChem CID 137485136) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID137485136
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name3-[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
SMILESClc1ccc2c(c1)CN(C1CC1)Cc1nnc(C3CCN(c4noc(C5CC5)n4)CC3)n1-2
InChIInChI=1S/C23H26ClN7O/c24-17-3-6-19-16(11-17)12-30(18-4-5-18)13-20-26-27-21(31(19)20)14-7-9-29(10-8-14)23-25-22(32-28-23)15-1-2-15/h3,6,11,14-15,18H,1-2,4-5,7-10,12-13H2
InChIKeyVARFHNUVLSNUII-UHFFFAOYSA-N
XLogP4.04
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-[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
3-[2-(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-6-yl]-5-methyl-1,2,4-oxadiazole
CID 167389542
3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 137486428
tert-butyl [8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl] carbonate
CID 90450604
8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485026
8-chloro-5-cyclopropyl-1-[2-[5-fluoro-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 137485674
8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485882
8-chloro-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486020
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
2-[4-[8-chloro-5-(2-cyanopropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 137486891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c(c1)CN(C1CC1)Cc1nnc(C3CCN(c4noc(C5CC5)n4)CC3)n1-2.
What is the InChIKey of 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?
The InChIKey is VARFHNUVLSNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O/c24-17-3-6-19-16(11-17)12-30(18-4-5-18)13-20-26-27-21(31(19)20)14-7-9-29(10-8-14)23-25-22(32-28-23)15-1-2-15/h3,6,11,14-15,18H,1-2,4-5,7-10,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 451.96 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137485136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).