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

C15H12N6O — CID 56922781

IUPAC11-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1ccc(-n2ccc3c(nnc4ncnn43)c2=O)cc1
InChIInChI=1S/C15H12N6O/c1-2-10-3-5-11(6-4-10)20-8-7-12-13(14(20)22)18-19-15-16-9-17-21(12)15/h3-9H,2H2,1H3
InChIKeyHRAWWKGBMOZQQO-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.39
Rot. Bonds2

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

11-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56922781) has the molecular formula C15H12N6O and a molecular weight of 292.30 g/mol. Its IUPAC name is 11-(4-ethylphenyl)-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-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56922781
Molecular FormulaC15H12N6O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name11-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1ccc(-n2ccc3c(nnc4ncnn43)c2=O)cc1
InChIInChI=1S/C15H12N6O/c1-2-10-3-5-11(6-4-10)20-8-7-12-13(14(20)22)18-19-15-16-9-17-21(12)15/h3-9H,2H2,1H3
InChIKeyHRAWWKGBMOZQQO-UHFFFAOYSA-N
XLogP1.39
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethylphenyl)-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-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56922781) is 11-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1ccc(-n2ccc3c(nnc4ncnn43)c2=O)cc1.
What is the InChIKey of 11-(4-ethylphenyl)-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 HRAWWKGBMOZQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O/c1-2-10-3-5-11(6-4-10)20-8-7-12-13(14(20)22)18-19-15-16-9-17-21(12)15/h3-9H,2H2,1H3.
What are the key properties of 11-(4-ethylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-ethylphenyl)-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 292.30 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethylphenyl)-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 56922781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).