8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione

C16H16N6O3 — CID 137266794

IUPAC8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione
SMILESCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)Nc3ncnn32)cc1
InChIInChI=1S/C16H16N6O3/c1-20-13-11(14(23)21(2)16(20)24)12(22-15(19-13)17-8-18-22)9-4-6-10(25-3)7-5-9/h4-8,12H,1-3H3,(H,17,18,19)
InChIKeyLORFMGBXHKABDS-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.38
Rot. Bonds2

About 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione

8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione (PubChem CID 137266794) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione
PubChem CID137266794
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione
SMILESCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)Nc3ncnn32)cc1
InChIInChI=1S/C16H16N6O3/c1-20-13-11(14(23)21(2)16(20)24)12(22-15(19-13)17-8-18-22)9-4-6-10(25-3)7-5-9/h4-8,12H,1-3H3,(H,17,18,19)
InChIKeyLORFMGBXHKABDS-UHFFFAOYSA-N
XLogP0.38
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione with MolForge

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Related Compounds

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CID 666384
7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3745344
7-(4-Ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792769
1-[7-(3-Methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2792915
1-[7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3146675
1-(1,7-Dihydro-7-(4-methoxyphenyl)-5-phenyl(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-2,5-pyrrolidinedione
CID 3075112
N-benzyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666993
7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 645489
7-(4-Benzyloxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid methyl ester
CID 651218
N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666306
N-benzyl-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 667101

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione?
The IUPAC name of 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione (CID 137266794) is 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione is COc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)Nc3ncnn32)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione?
The InChIKey is LORFMGBXHKABDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-20-13-11(14(23)21(2)16(20)24)12(22-15(19-13)17-8-18-22)9-4-6-10(25-3)7-5-9/h4-8,12H,1-3H3,(H,17,18,19).
What are the key properties of 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione?
8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione has a molecular weight of 340.34 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-11,13-dimethyl-2,4,6,7,11,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,12-dione is sourced from PubChem (CID 137266794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).