11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H14N6O3 — CID 66501472

IUPAC11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc(OC)cc(-n2ccc3c(nnc4nc(C)nn43)c2=O)c1
InChIInChI=1S/C16H14N6O3/c1-9-17-16-19-18-14-13(22(16)20-9)4-5-21(15(14)23)10-6-11(24-2)8-12(7-10)25-3/h4-8H,1-3H3
InChIKeyAWCGKTYLLSFEKS-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.15
Rot. Bonds3

About 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66501472) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66501472
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc(OC)cc(-n2ccc3c(nnc4nc(C)nn43)c2=O)c1
InChIInChI=1S/C16H14N6O3/c1-9-17-16-19-18-14-13(22(16)20-9)4-5-21(15(14)23)10-6-11(24-2)8-12(7-10)25-3/h4-8H,1-3H3
InChIKeyAWCGKTYLLSFEKS-UHFFFAOYSA-N
XLogP1.15
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66501472) is 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1cc(OC)cc(-n2ccc3c(nnc4nc(C)nn43)c2=O)c1.
What is the InChIKey of 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is AWCGKTYLLSFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-9-17-16-19-18-14-13(22(16)20-9)4-5-21(15(14)23)10-6-11(24-2)8-12(7-10)25-3/h4-8H,1-3H3.
What are the key properties of 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 338.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66501472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).