5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C23H26N4O2 — CID 154638583

IUPAC5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCOC1Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H26N4O2/c1-28-19-14-17-6-2-3-7-20(17)27-21(15-19)25-26-23(27)16-9-11-18(12-10-16)29-22-8-4-5-13-24-22/h2-8,13,16,18-19H,9-12,14-15H2,1H3
InChIKeyILLBGVTVRMGAKN-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.88
Rot. Bonds4

About 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 154638583) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID154638583
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCOC1Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H26N4O2/c1-28-19-14-17-6-2-3-7-20(17)27-21(15-19)25-26-23(27)16-9-11-18(12-10-16)29-22-8-4-5-13-24-22/h2-8,13,16,18-19H,9-12,14-15H2,1H3
InChIKeyILLBGVTVRMGAKN-UHFFFAOYSA-N
XLogP3.88
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 154638583) is 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is COC1Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is ILLBGVTVRMGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-28-19-14-17-6-2-3-7-20(17)27-21(15-19)25-26-23(27)16-9-11-18(12-10-16)29-22-8-4-5-13-24-22/h2-8,13,16,18-19H,9-12,14-15H2,1H3.
What are the key properties of 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 390.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 154638583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).