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

C24H26ClN5O2 — CID 154638676

IUPACN-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
SMILESCC(=O)N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H26ClN5O2/c1-15(31)27-19-13-17-12-18(25)7-10-21(17)30-22(14-19)28-29-24(30)16-5-8-20(9-6-16)32-23-4-2-3-11-26-23/h2-4,7,10-12,16,19-20H,5-6,8-9,13-14H2,1H3,(H,27,31)/t16?,19-,20?/m0/s1
InChIKeyZLOQMNNGNPKUTE-AJPWXKBRSA-N
MW451.96 g/mol
LogP4.02
Rot. Bonds4

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

N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide (PubChem CID 154638676) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
PubChem CID154638676
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC NameN-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
SMILESCC(=O)N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H26ClN5O2/c1-15(31)27-19-13-17-12-18(25)7-10-21(17)30-22(14-19)28-29-24(30)16-5-8-20(9-6-16)32-23-4-2-3-11-26-23/h2-4,7,10-12,16,19-20H,5-6,8-9,13-14H2,1H3,(H,27,31)/t16?,19-,20?/m0/s1
InChIKeyZLOQMNNGNPKUTE-AJPWXKBRSA-N
XLogP4.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide?
The IUPAC name of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide (CID 154638676) is N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide.
What is the SMILES notation for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide?
The canonical SMILES for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide is CC(=O)N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide?
The InChIKey is ZLOQMNNGNPKUTE-AJPWXKBRSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-15(31)27-19-13-17-12-18(25)7-10-21(17)30-22(14-19)28-29-24(30)16-5-8-20(9-6-16)32-23-4-2-3-11-26-23/h2-4,7,10-12,16,19-20H,5-6,8-9,13-14H2,1H3,(H,27,31)/t16?,19-,20?/m0/s1.
What are the key properties of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide?
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide has a molecular weight of 451.96 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide is sourced from PubChem (CID 154638676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).