4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

C13H17N3O — CID 136951933

IUPAC4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESCc1nn2c3c(c(=O)[nH]c2c1C)CCCCC3
InChIInChI=1S/C13H17N3O/c1-8-9(2)15-16-11-7-5-3-4-6-10(11)13(17)14-12(8)16/h3-7H2,1-2H3,(H,14,17)
InChIKeyUSFKZZQYAGHUFV-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.91
Rot. Bonds

About 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one

4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (PubChem CID 136951933) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
PubChem CID136951933
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
SMILESCc1nn2c3c(c(=O)[nH]c2c1C)CCCCC3
InChIInChI=1S/C13H17N3O/c1-8-9(2)15-16-11-7-5-3-4-6-10(11)13(17)14-12(8)16/h3-7H2,1-2H3,(H,14,17)
InChIKeyUSFKZZQYAGHUFV-UHFFFAOYSA-N
XLogP1.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The IUPAC name of 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one (CID 136951933) is 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one.
What is the SMILES notation for 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The canonical SMILES for 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is Cc1nn2c3c(c(=O)[nH]c2c1C)CCCCC3.
What is the InChIKey of 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
The InChIKey is USFKZZQYAGHUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-9(2)15-16-11-7-5-3-4-6-10(11)13(17)14-12(8)16/h3-7H2,1-2H3,(H,14,17).
What are the key properties of 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one?
4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one has a molecular weight of 231.30 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one is sourced from PubChem (CID 136951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).