7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one

C13H17N3O — CID 82765563

IUPAC7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
SMILESCc1cnc2c(c1)NC(=O)C1(C)CCCC1N2
InChIInChI=1S/C13H17N3O/c1-8-6-9-11(14-7-8)16-10-4-3-5-13(10,2)12(17)15-9/h6-7,10H,3-5H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyZVYSIADQSGETTF-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.31
Rot. Bonds

About 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one

7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one (PubChem CID 82765563) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one.

Molecular Properties

Compound Name7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
PubChem CID82765563
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
SMILESCc1cnc2c(c1)NC(=O)C1(C)CCCC1N2
InChIInChI=1S/C13H17N3O/c1-8-6-9-11(14-7-8)16-10-4-3-5-13(10,2)12(17)15-9/h6-7,10H,3-5H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyZVYSIADQSGETTF-UHFFFAOYSA-N
XLogP2.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
The IUPAC name of 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one (CID 82765563) is 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one.
What is the SMILES notation for 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
The canonical SMILES for 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one is Cc1cnc2c(c1)NC(=O)C1(C)CCCC1N2.
What is the InChIKey of 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
The InChIKey is ZVYSIADQSGETTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-6-9-11(14-7-8)16-10-4-3-5-13(10,2)12(17)15-9/h6-7,10H,3-5H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one?
7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one has a molecular weight of 231.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethyl-2,9,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one is sourced from PubChem (CID 82765563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).