1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine

C22H23N5O — CID 172793470

IUPAC1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine
SMILES[H]/N=C1\Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C22H23N5O/c23-17-13-16-5-1-2-6-19(16)27-20(14-17)25-26-22(27)15-8-10-18(11-9-15)28-21-7-3-4-12-24-21/h1-7,12,15,18,23H,8-11,13-14H2/b23-17+
InChIKeyPWQOQIKESNHXHB-HAVVHWLPSA-N
MW373.46 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine

1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine (PubChem CID 172793470) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine.

Molecular Properties

Compound Name1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine
PubChem CID172793470
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine
SMILES[H]/N=C1\Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C22H23N5O/c23-17-13-16-5-1-2-6-19(16)27-20(14-17)25-26-22(27)15-8-10-18(11-9-15)28-21-7-3-4-12-24-21/h1-7,12,15,18,23H,8-11,13-14H2/b23-17+
InChIKeyPWQOQIKESNHXHB-HAVVHWLPSA-N
XLogP3.89
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine?
The IUPAC name of 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine (CID 172793470) is 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine.
What is the SMILES notation for 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine?
The canonical SMILES for 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine is [H]/N=C1\Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine?
The InChIKey is PWQOQIKESNHXHB-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H23N5O/c23-17-13-16-5-1-2-6-19(16)27-20(14-17)25-26-22(27)15-8-10-18(11-9-15)28-21-7-3-4-12-24-21/h1-7,12,15,18,23H,8-11,13-14H2/b23-17+.
What are the key properties of 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine?
1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine has a molecular weight of 373.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine is sourced from PubChem (CID 172793470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).