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

C27H32ClN5O2 — CID 147976596

IUPAC4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine
SMILESClc1ccc2c(c1)CC(CN1CCOCC1)Cc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2
InChIInChI=1S/C27H32ClN5O2/c28-22-6-9-24-21(17-22)15-19(18-32-11-13-34-14-12-32)16-25-30-31-27(33(24)25)20-4-7-23(8-5-20)35-26-3-1-2-10-29-26/h1-3,6,9-10,17,19-20,23H,4-5,7-8,11-16,18H2
InChIKeyISKCROHZUSXEFV-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.47
Rot. Bonds5

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

4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine (PubChem CID 147976596) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine
PubChem CID147976596
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine
SMILESClc1ccc2c(c1)CC(CN1CCOCC1)Cc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2
InChIInChI=1S/C27H32ClN5O2/c28-22-6-9-24-21(17-22)15-19(18-32-11-13-34-14-12-32)16-25-30-31-27(33(24)25)20-4-7-23(8-5-20)35-26-3-1-2-10-29-26/h1-3,6,9-10,17,19-20,23H,4-5,7-8,11-16,18H2
InChIKeyISKCROHZUSXEFV-UHFFFAOYSA-N
XLogP4.47
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine?
The IUPAC name of 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine (CID 147976596) is 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine is Clc1ccc2c(c1)CC(CN1CCOCC1)Cc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2.
What is the InChIKey of 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine?
The InChIKey is ISKCROHZUSXEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c28-22-6-9-24-21(17-22)15-19(18-32-11-13-34-14-12-32)16-25-30-31-27(33(24)25)20-4-7-23(8-5-20)35-26-3-1-2-10-29-26/h1-3,6,9-10,17,19-20,23H,4-5,7-8,11-16,18H2.
What are the key properties of 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine?
4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine has a molecular weight of 494.04 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine is sourced from PubChem (CID 147976596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).