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

C23H25ClN4O2 — CID 138688100

IUPAC[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanol
SMILESOCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H25ClN4O2/c24-18-6-9-20-17(13-18)11-15(14-29)12-21-26-27-23(28(20)21)16-4-7-19(8-5-16)30-22-3-1-2-10-25-22/h1-3,6,9-10,13,15-16,19,29H,4-5,7-8,11-12,14H2
InChIKeyUUBWUVRUWLCZIU-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.13
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]methanol

[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanol (PubChem CID 138688100) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 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]methanol.

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]methanol
PubChem CID138688100
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanol
SMILESOCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H25ClN4O2/c24-18-6-9-20-17(13-18)11-15(14-29)12-21-26-27-23(28(20)21)16-4-7-19(8-5-16)30-22-3-1-2-10-25-22/h1-3,6,9-10,13,15-16,19,29H,4-5,7-8,11-12,14H2
InChIKeyUUBWUVRUWLCZIU-UHFFFAOYSA-N
XLogP4.13
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.13
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-yl]methanol?
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]methanol (CID 138688100) is [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanol.
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]methanol?
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]methanol is OCC1Cc2cc(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]methanol?
The InChIKey is UUBWUVRUWLCZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-18-6-9-20-17(13-18)11-15(14-29)12-21-26-27-23(28(20)21)16-4-7-19(8-5-16)30-22-3-1-2-10-25-22/h1-3,6,9-10,13,15-16,19,29H,4-5,7-8,11-12,14H2.
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]methanol?
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanol has a molecular weight of 424.93 g/mol, XLogP of 4.13, 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]methanol is sourced from PubChem (CID 138688100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).