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

C23H26ClN5O — CID 138688069

IUPAC[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine
SMILESNCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H26ClN5O/c24-18-6-9-20-17(13-18)11-15(14-25)12-21-27-28-23(29(20)21)16-4-7-19(8-5-16)30-22-3-1-2-10-26-22/h1-3,6,9-10,13,15-16,19H,4-5,7-8,11-12,14,25H2
InChIKeyARAWUKFPWQNTFG-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.09
Rot. Bonds4

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

[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine (PubChem CID 138688069) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 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-yl]methanamine.

Molecular Properties

Compound Name[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine
PubChem CID138688069
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine
SMILESNCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H26ClN5O/c24-18-6-9-20-17(13-18)11-15(14-25)12-21-27-28-23(29(20)21)16-4-7-19(8-5-16)30-22-3-1-2-10-26-22/h1-3,6,9-10,13,15-16,19H,4-5,7-8,11-12,14,25H2
InChIKeyARAWUKFPWQNTFG-UHFFFAOYSA-N
XLogP4.09
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine with MolForge

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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-yl]methanamine?
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-yl]methanamine (CID 138688069) is [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine.
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-yl]methanamine?
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-yl]methanamine is NCC1Cc2cc(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-yl]methanamine?
The InChIKey is ARAWUKFPWQNTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-18-6-9-20-17(13-18)11-15(14-25)12-21-27-28-23(29(20)21)16-4-7-19(8-5-16)30-22-3-1-2-10-26-22/h1-3,6,9-10,13,15-16,19H,4-5,7-8,11-12,14,25H2.
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-yl]methanamine?
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine has a molecular weight of 423.95 g/mol, XLogP of 4.09, 4 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-yl]methanamine is sourced from PubChem (CID 138688069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).