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

C22H23ClN4O2 — CID 138688496

IUPAC8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
SMILESOC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C22H23ClN4O2/c23-16-6-9-19-15(11-16)12-17(28)13-20-25-26-22(27(19)20)14-4-7-18(8-5-14)29-21-3-1-2-10-24-21/h1-3,6,9-11,14,17-18,28H,4-5,7-8,12-13H2
InChIKeyNKXUAADXAUNSRR-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.88
Rot. Bonds3

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

8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol (PubChem CID 138688496) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 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]benzazepin-5-ol.

Molecular Properties

Compound Name8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
PubChem CID138688496
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
SMILESOC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C22H23ClN4O2/c23-16-6-9-19-15(11-16)12-17(28)13-20-25-26-22(27(19)20)14-4-7-18(8-5-14)29-21-3-1-2-10-24-21/h1-3,6,9-11,14,17-18,28H,4-5,7-8,12-13H2
InChIKeyNKXUAADXAUNSRR-UHFFFAOYSA-N
XLogP3.88
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.88
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-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol?
The IUPAC name of 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol (CID 138688496) is 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol.
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]benzazepin-5-ol?
The canonical SMILES for 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol is OC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of 8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol?
The InChIKey is NKXUAADXAUNSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-16-6-9-19-15(11-16)12-17(28)13-20-25-26-22(27(19)20)14-4-7-18(8-5-14)29-21-3-1-2-10-24-21/h1-3,6,9-11,14,17-18,28H,4-5,7-8,12-13H2.
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]benzazepin-5-ol?
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol has a molecular weight of 410.91 g/mol, XLogP of 3.88, 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-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol is sourced from PubChem (CID 138688496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).