3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone

C12H17N3O2 — CID 59268934

IUPAC3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H17N3O2/c1-8-11(5-14-17-8)12(16)15-6-9-2-10(7-15)4-13-3-9/h5,9-10,13H,2-4,6-7H2,1H3
InChIKeyYTJAVLYUPYDVDD-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.66
Rot. Bonds1

About 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone

3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 59268934) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID59268934
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC2CNCC(C2)C1
InChIInChI=1S/C12H17N3O2/c1-8-11(5-14-17-8)12(16)15-6-9-2-10(7-15)4-13-3-9/h5,9-10,13H,2-4,6-7H2,1H3
InChIKeyYTJAVLYUPYDVDD-UHFFFAOYSA-N
XLogP0.66
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone (CID 59268934) is 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1CC2CNCC(C2)C1.
What is the InChIKey of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is YTJAVLYUPYDVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-11(5-14-17-8)12(16)15-6-9-2-10(7-15)4-13-3-9/h5,9-10,13H,2-4,6-7H2,1H3.
What are the key properties of 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone?
3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazabicyclo[3.3.1]nonan-3-yl-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 59268934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).