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

C17H15N3O5 — CID 4794455

IUPAC8-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCOc1cccc(C2C3=C(COC3=O)Nc3[nH]c(=O)n(C)c(=O)c32)c1
InChIInChI=1S/C17H15N3O5/c1-20-15(21)13-11(8-4-3-5-9(6-8)24-2)12-10(7-25-16(12)22)18-14(13)19-17(20)23/h3-6,11,18H,7H2,1-2H3,(H,19,23)
InChIKeyWQUUQUFGINWLSR-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.45
Rot. Bonds2

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

8-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 4794455) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-11-methyl-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-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID4794455
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name8-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCOc1cccc(C2C3=C(COC3=O)Nc3[nH]c(=O)n(C)c(=O)c32)c1
InChIInChI=1S/C17H15N3O5/c1-20-15(21)13-11(8-4-3-5-9(6-8)24-2)12-10(7-25-16(12)22)18-14(13)19-17(20)23/h3-6,11,18H,7H2,1-2H3,(H,19,23)
InChIKeyWQUUQUFGINWLSR-UHFFFAOYSA-N
XLogP0.45
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(3-methoxyphenyl)-11-methyl-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-(3-methoxyphenyl)-11-methyl-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-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 4794455) is 8-(3-methoxyphenyl)-11-methyl-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-(3-methoxyphenyl)-11-methyl-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-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is COc1cccc(C2C3=C(COC3=O)Nc3[nH]c(=O)n(C)c(=O)c32)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is WQUUQUFGINWLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-20-15(21)13-11(8-4-3-5-9(6-8)24-2)12-10(7-25-16(12)22)18-14(13)19-17(20)23/h3-6,11,18H,7H2,1-2H3,(H,19,23).
What are the key properties of 8-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
8-(3-methoxyphenyl)-11-methyl-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 341.32 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-11-methyl-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 4794455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).