13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione

C12H13N3O3 — CID 15467469

IUPAC13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
SMILESCC1(C)Cc2nc3[nH]c(=O)[nH]c(=O)c3cc2CO1
InChIInChI=1S/C12H13N3O3/c1-12(2)4-8-6(5-18-12)3-7-9(13-8)14-11(17)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyBQOZEHMEZOMSRI-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.46
Rot. Bonds

About 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione

13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione (PubChem CID 15467469) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione.

Molecular Properties

Compound Name13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
PubChem CID15467469
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
SMILESCC1(C)Cc2nc3[nH]c(=O)[nH]c(=O)c3cc2CO1
InChIInChI=1S/C12H13N3O3/c1-12(2)4-8-6(5-18-12)3-7-9(13-8)14-11(17)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyBQOZEHMEZOMSRI-UHFFFAOYSA-N
XLogP0.46
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The IUPAC name of 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione (CID 15467469) is 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione.
What is the SMILES notation for 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The canonical SMILES for 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione is CC1(C)Cc2nc3[nH]c(=O)[nH]c(=O)c3cc2CO1.
What is the InChIKey of 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The InChIKey is BQOZEHMEZOMSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-12(2)4-8-6(5-18-12)3-7-9(13-8)14-11(17)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione has a molecular weight of 247.25 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione is sourced from PubChem (CID 15467469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).