4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione

C17H20N4O2 — CID 70312132

IUPAC4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione
SMILESCN1CCC2=C(c3ccccc3)Cn3c(=O)n(C)c(=O)n3C2C1
InChIInChI=1S/C17H20N4O2/c1-18-9-8-13-14(12-6-4-3-5-7-12)10-20-16(22)19(2)17(23)21(20)15(13)11-18/h3-7,15H,8-11H2,1-2H3
InChIKeyGXBYPKKHLQALHG-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.69
Rot. Bonds1

About 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione

4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione (PubChem CID 70312132) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione.

Molecular Properties

Compound Name4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione
PubChem CID70312132
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione
SMILESCN1CCC2=C(c3ccccc3)Cn3c(=O)n(C)c(=O)n3C2C1
InChIInChI=1S/C17H20N4O2/c1-18-9-8-13-14(12-6-4-3-5-7-12)10-20-16(22)19(2)17(23)21(20)15(13)11-18/h3-7,15H,8-11H2,1-2H3
InChIKeyGXBYPKKHLQALHG-UHFFFAOYSA-N
XLogP0.69
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione?
The IUPAC name of 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione (CID 70312132) is 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione.
What is the SMILES notation for 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione?
The canonical SMILES for 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione is CN1CCC2=C(c3ccccc3)Cn3c(=O)n(C)c(=O)n3C2C1.
What is the InChIKey of 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione?
The InChIKey is GXBYPKKHLQALHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-18-9-8-13-14(12-6-4-3-5-7-12)10-20-16(22)19(2)17(23)21(20)15(13)11-18/h3-7,15H,8-11H2,1-2H3.
What are the key properties of 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione?
4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione has a molecular weight of 312.37 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-8-phenyl-2,4,6,12-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-3,5-dione is sourced from PubChem (CID 70312132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).