5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole

C14H16BrN3O — CID 22495782

IUPAC5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
SMILESBrc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIInChI=1S/C14H16BrN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
InChIKeyVGGIXTMKNTVMSP-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.87
Rot. Bonds1

About 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole

5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole (PubChem CID 22495782) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
PubChem CID22495782
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole
SMILESBrc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIInChI=1S/C14H16BrN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2
InChIKeyVGGIXTMKNTVMSP-UHFFFAOYSA-N
XLogP2.87
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole (CID 22495782) is 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole is Brc1ccc2oc(N3CCN4CCC3CC4)nc2c1.
What is the InChIKey of 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
The InChIKey is VGGIXTMKNTVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-10-1-2-13-12(9-10)16-14(19-13)18-8-7-17-5-3-11(18)4-6-17/h1-2,9,11H,3-8H2.
What are the key properties of 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole?
5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole has a molecular weight of 322.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 22495782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).