5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide

C24H23BrN2OS — CID 69092099

IUPAC5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide
SMILESBr.c1ccc2c(c1)Oc1cccc(-c3ccc(C45CCCN(CC4)C5)cn3)c1S2
InChIInChI=1S/C24H22N2OS.BrH/c1-2-8-22-20(6-1)27-21-7-3-5-18(23(21)28-22)19-10-9-17(15-25-19)24-11-4-13-26(16-24)14-12-24;/h1-3,5-10,15H,4,11-14,16H2;1H
InChIKeyROKJLFOBMNLZAW-UHFFFAOYSA-N
MW467.43 g/mol
LogP6.32
Rot. Bonds2

About 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide

5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide (PubChem CID 69092099) has the molecular formula C24H23BrN2OS and a molecular weight of 467.43 g/mol. Its IUPAC name is 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide.

Molecular Properties

Compound Name5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide
PubChem CID69092099
Molecular FormulaC24H23BrN2OS
Molecular Weight467.43 g/mol
Exact Mass466.07
IUPAC Name5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide
SMILESBr.c1ccc2c(c1)Oc1cccc(-c3ccc(C45CCCN(CC4)C5)cn3)c1S2
InChIInChI=1S/C24H22N2OS.BrH/c1-2-8-22-20(6-1)27-21-7-3-5-18(23(21)28-22)19-10-9-17(15-25-19)24-11-4-13-26(16-24)14-12-24;/h1-3,5-10,15H,4,11-14,16H2;1H
InChIKeyROKJLFOBMNLZAW-UHFFFAOYSA-N
XLogP6.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide?
The IUPAC name of 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide (CID 69092099) is 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide.
What is the SMILES notation for 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide?
The canonical SMILES for 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide is Br.c1ccc2c(c1)Oc1cccc(-c3ccc(C45CCCN(CC4)C5)cn3)c1S2.
What is the InChIKey of 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide?
The InChIKey is ROKJLFOBMNLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS.BrH/c1-2-8-22-20(6-1)27-21-7-3-5-18(23(21)28-22)19-10-9-17(15-25-19)24-11-4-13-26(16-24)14-12-24;/h1-3,5-10,15H,4,11-14,16H2;1H.
What are the key properties of 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide?
5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide has a molecular weight of 467.43 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-phenoxathiin-1-yl-3-pyridinyl)-1-azabicyclo[3.2.1]octane;hydrobromide is sourced from PubChem (CID 69092099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).