8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

C24H22ClN5O3 — CID 68620170

IUPAC8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESN#Cc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)O)C4)CC2)cc1
InChIInChI=1S/C24H22ClN5O3/c25-18-5-10-21-17(11-18)13-29(24(31)32)14-22-27-28-23(30(21)22)16-3-8-20(9-4-16)33-19-6-1-15(12-26)2-7-19/h1-2,5-7,10-11,16,20H,3-4,8-9,13-14H2,(H,31,32)
InChIKeyUGQCCNOWGBBYLI-UHFFFAOYSA-N
MW463.93 g/mol
LogP4.89
Rot. Bonds3

About 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 68620170) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
PubChem CID68620170
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESN#Cc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)O)C4)CC2)cc1
InChIInChI=1S/C24H22ClN5O3/c25-18-5-10-21-17(11-18)13-29(24(31)32)14-22-27-28-23(30(21)22)16-3-8-20(9-4-16)33-19-6-1-15(12-26)2-7-19/h1-2,5-7,10-11,16,20H,3-4,8-9,13-14H2,(H,31,32)
InChIKeyUGQCCNOWGBBYLI-UHFFFAOYSA-N
XLogP4.89
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (CID 68620170) is 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is N#Cc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)O)C4)CC2)cc1.
What is the InChIKey of 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is UGQCCNOWGBBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-18-5-10-21-17(11-18)13-29(24(31)32)14-22-27-28-23(30(21)22)16-3-8-20(9-4-16)33-19-6-1-15(12-26)2-7-19/h1-2,5-7,10-11,16,20H,3-4,8-9,13-14H2,(H,31,32).
What are the key properties of 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 463.93 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 68620170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).