8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C22H23ClN4O — CID 162676461

IUPAC8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESClc1ccc2c(c1)CCCc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2
InChIInChI=1S/C22H23ClN4O/c23-17-9-12-19-16(14-17)4-3-5-20-25-26-22(27(19)20)15-7-10-18(11-8-15)28-21-6-1-2-13-24-21/h1-2,6,9,12-15,18H,3-5,7-8,10-11H2
InChIKeyXPJLLCAORNNZCL-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.91
Rot. Bonds3

About 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 162676461) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID162676461
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESClc1ccc2c(c1)CCCc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2
InChIInChI=1S/C22H23ClN4O/c23-17-9-12-19-16(14-17)4-3-5-20-25-26-22(27(19)20)15-7-10-18(11-8-15)28-21-6-1-2-13-24-21/h1-2,6,9,12-15,18H,3-5,7-8,10-11H2
InChIKeyXPJLLCAORNNZCL-UHFFFAOYSA-N
XLogP4.91
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 162676461) is 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is Clc1ccc2c(c1)CCCc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2.
What is the InChIKey of 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is XPJLLCAORNNZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-17-9-12-19-16(14-17)4-3-5-20-25-26-22(27(19)20)15-7-10-18(11-8-15)28-21-6-1-2-13-24-21/h1-2,6,9,12-15,18H,3-5,7-8,10-11H2.
What are the key properties of 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 394.91 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 162676461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).