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

C15H19N3O — CID 22495804

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIInChI=1S/C15H19N3O/c1-11-2-3-14-13(10-11)16-15(19-14)18-9-8-17-6-4-12(18)5-7-17/h2-3,10,12H,4-9H2,1H3
InChIKeyGCMUORFKRVZJNW-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.42
Rot. Bonds1

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

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole (PubChem CID 22495804) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole
PubChem CID22495804
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIInChI=1S/C15H19N3O/c1-11-2-3-14-13(10-11)16-15(19-14)18-9-8-17-6-4-12(18)5-7-17/h2-3,10,12H,4-9H2,1H3
InChIKeyGCMUORFKRVZJNW-UHFFFAOYSA-N
XLogP2.42
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole (CID 22495804) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole is Cc1ccc2oc(N3CCN4CCC3CC4)nc2c1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole?
The InChIKey is GCMUORFKRVZJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11-2-3-14-13(10-11)16-15(19-14)18-9-8-17-6-4-12(18)5-7-17/h2-3,10,12H,4-9H2,1H3.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole has a molecular weight of 257.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 22495804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).