8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one

C16H14N6O — CID 934414

IUPAC8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one
SMILESCCc1nc2cc(-c3ccccc3)nn2c2nc(=O)c(C)nn12
InChIInChI=1S/C16H14N6O/c1-3-13-17-14-9-12(11-7-5-4-6-8-11)20-22(14)16-18-15(23)10(2)19-21(13)16/h4-9H,3H2,1-2H3
InChIKeyXOECJXSWFBZNCU-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.67
Rot. Bonds2

About 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one

8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one (PubChem CID 934414) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one.

Molecular Properties

Compound Name8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one
PubChem CID934414
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one
SMILESCCc1nc2cc(-c3ccccc3)nn2c2nc(=O)c(C)nn12
InChIInChI=1S/C16H14N6O/c1-3-13-17-14-9-12(11-7-5-4-6-8-11)20-22(14)16-18-15(23)10(2)19-21(13)16/h4-9H,3H2,1-2H3
InChIKeyXOECJXSWFBZNCU-UHFFFAOYSA-N
XLogP1.67
TPSA77.45 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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one?
The IUPAC name of 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one (CID 934414) is 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one.
What is the SMILES notation for 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one?
The canonical SMILES for 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one is CCc1nc2cc(-c3ccccc3)nn2c2nc(=O)c(C)nn12.
What is the InChIKey of 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one?
The InChIKey is XOECJXSWFBZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-3-13-17-14-9-12(11-7-5-4-6-8-11)20-22(14)16-18-15(23)10(2)19-21(13)16/h4-9H,3H2,1-2H3.
What are the key properties of 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one?
8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one has a molecular weight of 306.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-11-methyl-4-phenyl-2,3,7,9,10,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,10-pentaen-12-one is sourced from PubChem (CID 934414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).