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

C18H17N3O5 — CID 4541508

IUPAC8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H17N3O5/c1-20-15-14(16(22)21(2)18(20)24)12(9-4-6-10(25-3)7-5-9)13-11(19-15)8-26-17(13)23/h4-7,12,19H,8H2,1-3H3
InChIKeyPWGGLSDTFYJKIA-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.46
Rot. Bonds2

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

8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 4541508) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID4541508
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCOc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H17N3O5/c1-20-15-14(16(22)21(2)18(20)24)12(9-4-6-10(25-3)7-5-9)13-11(19-15)8-26-17(13)23/h4-7,12,19H,8H2,1-3H3
InChIKeyPWGGLSDTFYJKIA-UHFFFAOYSA-N
XLogP0.46
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(4-methoxyphenyl)-11,13-dimethyl-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 8-(4-methoxyphenyl)-11,13-dimethyl-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 8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 4541508) is 8-(4-methoxyphenyl)-11,13-dimethyl-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 8-(4-methoxyphenyl)-11,13-dimethyl-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 8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is COc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is PWGGLSDTFYJKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-20-15-14(16(22)21(2)18(20)24)12(9-4-6-10(25-3)7-5-9)13-11(19-15)8-26-17(13)23/h4-7,12,19H,8H2,1-3H3.
What are the key properties of 8-(4-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
8-(4-methoxyphenyl)-11,13-dimethyl-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 355.35 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-11,13-dimethyl-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 4541508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).