3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol

C16H20N2O2 — CID 171955950

IUPAC3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCc1nc2cc(C3(O)CC4CCCC(C3)N4)ccc2o1
InChIInChI=1S/C16H20N2O2/c1-10-17-14-7-11(5-6-15(14)20-10)16(19)8-12-3-2-4-13(9-16)18-12/h5-7,12-13,18-19H,2-4,8-9H2,1H3
InChIKeyRWMRRGQAMCWJGL-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.63
Rot. Bonds1

About 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol

3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171955950) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171955950
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCc1nc2cc(C3(O)CC4CCCC(C3)N4)ccc2o1
InChIInChI=1S/C16H20N2O2/c1-10-17-14-7-11(5-6-15(14)20-10)16(19)8-12-3-2-4-13(9-16)18-12/h5-7,12-13,18-19H,2-4,8-9H2,1H3
InChIKeyRWMRRGQAMCWJGL-UHFFFAOYSA-N
XLogP2.63
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171955950) is 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol is Cc1nc2cc(C3(O)CC4CCCC(C3)N4)ccc2o1.
What is the InChIKey of 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is RWMRRGQAMCWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-17-14-7-11(5-6-15(14)20-10)16(19)8-12-3-2-4-13(9-16)18-12/h5-7,12-13,18-19H,2-4,8-9H2,1H3.
What are the key properties of 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 272.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171955950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).