8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride

C23H28ClN5O2 — CID 154638621

IUPAC8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride
SMILESCOc1ccc2c(c1)CC(N)Cc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2.Cl
InChIInChI=1S/C23H27N5O2.ClH/c1-29-19-9-10-20-16(13-19)12-17(24)14-21-26-27-23(28(20)21)15-5-7-18(8-6-15)30-22-4-2-3-11-25-22;/h2-4,9-11,13,15,17-18H,5-8,12,14,24H2,1H3;1H
InChIKeyMUXMESUXGXTQQX-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.62
Rot. Bonds4

About 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride

8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride (PubChem CID 154638621) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride
PubChem CID154638621
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride
SMILESCOc1ccc2c(c1)CC(N)Cc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2.Cl
InChIInChI=1S/C23H27N5O2.ClH/c1-29-19-9-10-20-16(13-19)12-17(24)14-21-26-27-23(28(20)21)15-5-7-18(8-6-15)30-22-4-2-3-11-25-22;/h2-4,9-11,13,15,17-18H,5-8,12,14,24H2,1H3;1H
InChIKeyMUXMESUXGXTQQX-UHFFFAOYSA-N
XLogP3.62
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride?
The IUPAC name of 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride (CID 154638621) is 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride.
What is the SMILES notation for 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride?
The canonical SMILES for 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride is COc1ccc2c(c1)CC(N)Cc1nnc(C3CCC(Oc4ccccn4)CC3)n1-2.Cl.
What is the InChIKey of 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride?
The InChIKey is MUXMESUXGXTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.ClH/c1-29-19-9-10-20-16(13-19)12-17(24)14-21-26-27-23(28(20)21)15-5-7-18(8-6-15)30-22-4-2-3-11-25-22;/h2-4,9-11,13,15,17-18H,5-8,12,14,24H2,1H3;1H.
What are the key properties of 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride?
8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride is sourced from PubChem (CID 154638621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).