8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C26H29ClN4O — CID 155516774

IUPAC8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CN(C1CCC1)Cc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2
InChIInChI=1S/C26H29ClN4O/c27-20-11-14-24-19(15-20)16-30(21-5-4-6-21)17-25-28-29-26(31(24)25)18-9-12-23(13-10-18)32-22-7-2-1-3-8-22/h1-3,7-8,11,14-15,18,21,23H,4-6,9-10,12-13,16-17H2
InChIKeyUVYVSQNLWIAHSP-UHFFFAOYSA-N
MW449.00 g/mol
LogP5.89
Rot. Bonds4

About 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 155516774) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID155516774
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)CN(C1CCC1)Cc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2
InChIInChI=1S/C26H29ClN4O/c27-20-11-14-24-19(15-20)16-30(21-5-4-6-21)17-25-28-29-26(31(24)25)18-9-12-23(13-10-18)32-22-7-2-1-3-8-22/h1-3,7-8,11,14-15,18,21,23H,4-6,9-10,12-13,16-17H2
InChIKeyUVYVSQNLWIAHSP-UHFFFAOYSA-N
XLogP5.89
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 827324
N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
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4H-s-Triazolo(4,3-a)(1,5)benzodiazepine, 5,6-dihydro-8-chloro-1-(p-methoxyphenyl)-4-methyl-
CID 3041412
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine
CID 13914879
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-(3-methoxyphenyl)-N,N-dimethylethanamine
CID 13914880
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-(2-methoxyphenyl)-N,N-dimethylethanamine
CID 20188516
8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46213539
Tert-butyl 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46234110
8-chloro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46234112
8-Chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 46234113

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 155516774) is 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)CN(C1CCC1)Cc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2.
What is the InChIKey of 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is UVYVSQNLWIAHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c27-20-11-14-24-19(15-20)16-30(21-5-4-6-21)17-25-28-29-26(31(24)25)18-9-12-23(13-10-18)32-22-7-2-1-3-8-22/h1-3,7-8,11,14-15,18,21,23H,4-6,9-10,12-13,16-17H2.
What are the key properties of 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 449.00 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclobutyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 155516774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).