2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole

C18H19N3O — CID 22495793

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1oc(N3CCN4CCC3CC4)nc12
InChIInChI=1S/C18H19N3O/c1-2-4-15-13(3-1)5-6-16-17(15)19-18(22-16)21-12-11-20-9-7-14(21)8-10-20/h1-6,14H,7-12H2
InChIKeyLDHXLRRDLWIBAF-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.27
Rot. Bonds1

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

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole (PubChem CID 22495793) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole
PubChem CID22495793
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1oc(N3CCN4CCC3CC4)nc12
InChIInChI=1S/C18H19N3O/c1-2-4-15-13(3-1)5-6-16-17(15)19-18(22-16)21-12-11-20-9-7-14(21)8-10-20/h1-6,14H,7-12H2
InChIKeyLDHXLRRDLWIBAF-UHFFFAOYSA-N
XLogP3.27
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.27
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)benzo[e][1,3]benzoxazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole (CID 22495793) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole is c1ccc2c(c1)ccc1oc(N3CCN4CCC3CC4)nc12.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole?
The InChIKey is LDHXLRRDLWIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-2-4-15-13(3-1)5-6-16-17(15)19-18(22-16)21-12-11-20-9-7-14(21)8-10-20/h1-6,14H,7-12H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)benzo[e][1,3]benzoxazole has a molecular weight of 293.37 g/mol, XLogP of 3.27, 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)benzo[e][1,3]benzoxazole is sourced from PubChem (CID 22495793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).