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

C16H14N6O — CID 56922852

IUPAC4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(-c4ccccc4C)ccc3n2n1
InChIInChI=1S/C16H14N6O/c1-3-13-17-16-19-18-14-12(22(16)20-13)8-9-21(15(14)23)11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3
InChIKeyOSHFJGNZCNHPIX-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.69
Rot. Bonds2

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

4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56922852) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-ethyl-11-(2-methylphenyl)-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 Name4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56922852
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(-c4ccccc4C)ccc3n2n1
InChIInChI=1S/C16H14N6O/c1-3-13-17-16-19-18-14-12(22(16)20-13)8-9-21(15(14)23)11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3
InChIKeyOSHFJGNZCNHPIX-UHFFFAOYSA-N
XLogP1.69
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-11-(2-methylphenyl)-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 4-ethyl-11-(2-methylphenyl)-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 4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56922852) is 4-ethyl-11-(2-methylphenyl)-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 4-ethyl-11-(2-methylphenyl)-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 4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc2nnc3c(=O)n(-c4ccccc4C)ccc3n2n1.
What is the InChIKey of 4-ethyl-11-(2-methylphenyl)-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 OSHFJGNZCNHPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-3-13-17-16-19-18-14-12(22(16)20-13)8-9-21(15(14)23)11-7-5-4-6-10(11)2/h4-9H,3H2,1-2H3.
What are the key properties of 4-ethyl-11-(2-methylphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-11-(2-methylphenyl)-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 306.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-(2-methylphenyl)-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 56922852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).