11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

C18H17N3O4 — CID 4794457

IUPAC11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H17N3O4/c1-9-4-6-10(7-5-9)12-13-11(8-25-17(13)23)19-15-14(12)16(22)21(3)18(24)20(15)2/h4-7,12,19H,8H2,1-3H3
InChIKeyAVGOOVXJYOSRNE-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.76
Rot. Bonds1

About 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 4794457) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID4794457
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H17N3O4/c1-9-4-6-10(7-5-9)12-13-11(8-25-17(13)23)19-15-14(12)16(22)21(3)18(24)20(15)2/h4-7,12,19H,8H2,1-3H3
InChIKeyAVGOOVXJYOSRNE-UHFFFAOYSA-N
XLogP0.76
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The IUPAC name of 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 4794457) is 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.
What is the SMILES notation for 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The canonical SMILES for 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is Cc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is AVGOOVXJYOSRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-9-4-6-10(7-5-9)12-13-11(8-25-17(13)23)19-15-14(12)16(22)21(3)18(24)20(15)2/h4-7,12,19H,8H2,1-3H3.
What are the key properties of 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione has a molecular weight of 339.35 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-8-(4-methylphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is sourced from PubChem (CID 4794457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).