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

C24H26ClN5O3 — CID 154638679

IUPACN-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide
SMILESO=C(CO)NC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H26ClN5O3/c25-17-6-9-20-16(11-17)12-18(27-22(32)14-31)13-21-28-29-24(30(20)21)15-4-7-19(8-5-15)33-23-3-1-2-10-26-23/h1-3,6,9-11,15,18-19,31H,4-5,7-8,12-14H2,(H,27,32)
InChIKeySWYSPJSHXPVECM-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.00
Rot. Bonds5

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

N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide (PubChem CID 154638679) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide
PubChem CID154638679
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC NameN-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide
SMILESO=C(CO)NC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H26ClN5O3/c25-17-6-9-20-16(11-17)12-18(27-22(32)14-31)13-21-28-29-24(30(20)21)15-4-7-19(8-5-15)33-23-3-1-2-10-26-23/h1-3,6,9-11,15,18-19,31H,4-5,7-8,12-14H2,(H,27,32)
InChIKeySWYSPJSHXPVECM-UHFFFAOYSA-N
XLogP3.00
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide?
The IUPAC name of N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide (CID 154638679) is N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide is O=C(CO)NC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide?
The InChIKey is SWYSPJSHXPVECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c25-17-6-9-20-16(11-17)12-18(27-22(32)14-31)13-21-28-29-24(30(20)21)15-4-7-19(8-5-15)33-23-3-1-2-10-26-23/h1-3,6,9-11,15,18-19,31H,4-5,7-8,12-14H2,(H,27,32).
What are the key properties of N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide?
N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide has a molecular weight of 467.96 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide is sourced from PubChem (CID 154638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).