1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

C15H17N3O2 — CID 11587128

IUPAC1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESO=C(c1noc2ccccc12)N1CCN2CCC1CC2
InChIInChI=1S/C15H17N3O2/c19-15(14-12-3-1-2-4-13(12)20-16-14)18-10-9-17-7-5-11(18)6-8-17/h1-4,11H,5-10H2
InChIKeyRPUVSGFFSWSZSP-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.75
Rot. Bonds1

About 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone

1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (PubChem CID 11587128) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.

Molecular Properties

Compound Name1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
PubChem CID11587128
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone
SMILESO=C(c1noc2ccccc12)N1CCN2CCC1CC2
InChIInChI=1S/C15H17N3O2/c19-15(14-12-3-1-2-4-13(12)20-16-14)18-10-9-17-7-5-11(18)6-8-17/h1-4,11H,5-10H2
InChIKeyRPUVSGFFSWSZSP-UHFFFAOYSA-N
XLogP1.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The IUPAC name of 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone (CID 11587128) is 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone.
What is the SMILES notation for 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The canonical SMILES for 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is O=C(c1noc2ccccc12)N1CCN2CCC1CC2.
What is the InChIKey of 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
The InChIKey is RPUVSGFFSWSZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-15(14-12-3-1-2-4-13(12)20-16-14)18-10-9-17-7-5-11(18)6-8-17/h1-4,11H,5-10H2.
What are the key properties of 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone?
1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-yl(1,4-diazabicyclo[3.2.2]nonan-4-yl)methanone is sourced from PubChem (CID 11587128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).