8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione

C18H16N4O3 — CID 712993

IUPAC8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)cc1
InChIInChI=1S/C18H16N4O3/c1-20-16-13-5-4-10-19-22(13)15(11-6-8-12(25-3)9-7-11)14(16)17(23)21(2)18(20)24/h4-10H,1-3H3
InChIKeyBEUMTJRBOKOVDC-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.56
Rot. Bonds2

About 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione

8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione (PubChem CID 712993) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
PubChem CID712993
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)cc1
InChIInChI=1S/C18H16N4O3/c1-20-16-13-5-4-10-19-22(13)15(11-6-8-12(25-3)9-7-11)14(16)17(23)21(2)18(20)24/h4-10H,1-3H3
InChIKeyBEUMTJRBOKOVDC-UHFFFAOYSA-N
XLogP1.56
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The IUPAC name of 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione (CID 712993) is 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The InChIKey is BEUMTJRBOKOVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-20-16-13-5-4-10-19-22(13)15(11-6-8-12(25-3)9-7-11)14(16)17(23)21(2)18(20)24/h4-10H,1-3H3.
What are the key properties of 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione has a molecular weight of 336.35 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione is sourced from PubChem (CID 712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).