4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one

C13H17N3O — CID 81136783

IUPAC4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCc1ccc2c(n1)N1CCCCCC1C(=O)N2
InChIInChI=1S/C13H17N3O/c1-9-6-7-10-12(14-9)16-8-4-2-3-5-11(16)13(17)15-10/h6-7,11H,2-5,8H2,1H3,(H,15,17)
InChIKeyRADFRAHJQNWHKP-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.09
Rot. Bonds

About 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one

4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one (PubChem CID 81136783) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
PubChem CID81136783
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCc1ccc2c(n1)N1CCCCCC1C(=O)N2
InChIInChI=1S/C13H17N3O/c1-9-6-7-10-12(14-9)16-8-4-2-3-5-11(16)13(17)15-10/h6-7,11H,2-5,8H2,1H3,(H,15,17)
InChIKeyRADFRAHJQNWHKP-UHFFFAOYSA-N
XLogP2.09
TPSA45.23 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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The IUPAC name of 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one (CID 81136783) is 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The canonical SMILES for 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one is Cc1ccc2c(n1)N1CCCCCC1C(=O)N2.
What is the InChIKey of 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The InChIKey is RADFRAHJQNWHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-6-7-10-12(14-9)16-8-4-2-3-5-11(16)13(17)15-10/h6-7,11H,2-5,8H2,1H3,(H,15,17).
What are the key properties of 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one?
4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one has a molecular weight of 231.30 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 81136783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).