(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

C12H17N3O — CID 167173149

IUPAC(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncccc3O[C@@H]2C1
InChIInChI=1S/C12H17N3O/c1-9(2)14-6-7-15-11(8-14)16-10-4-3-5-13-12(10)15/h3-5,9,11H,6-8H2,1-2H3/t11-/m1/s1
InChIKeyLAGWWRIHHYRPJG-LLVKDONJSA-N
MW219.29 g/mol
LogP1.33
Rot. Bonds1

About (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (PubChem CID 167173149) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
PubChem CID167173149
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncccc3O[C@@H]2C1
InChIInChI=1S/C12H17N3O/c1-9(2)14-6-7-15-11(8-14)16-10-4-3-5-13-12(10)15/h3-5,9,11H,6-8H2,1-2H3/t11-/m1/s1
InChIKeyLAGWWRIHHYRPJG-LLVKDONJSA-N
XLogP1.33
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (CID 167173149) is (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is CC(C)N1CCN2c3ncccc3O[C@@H]2C1.
What is the InChIKey of (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The InChIKey is LAGWWRIHHYRPJG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(2)14-6-7-15-11(8-14)16-10-4-3-5-13-12(10)15/h3-5,9,11H,6-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
(9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene has a molecular weight of 219.29 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-11-propan-2-yl-8-oxa-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 167173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).