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

C17H15N3O4 — CID 4800411

IUPAC13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2
InChIInChI=1S/C17H15N3O4/c1-2-20-14-13(15(21)19-17(20)23)11(9-6-4-3-5-7-9)12-10(18-14)8-24-16(12)22/h3-7,11,18H,2,8H2,1H3,(H,19,21,23)
InChIKeyWMTVHKOJALQDKD-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.92
Rot. Bonds2

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

13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 4800411) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID4800411
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2
InChIInChI=1S/C17H15N3O4/c1-2-20-14-13(15(21)19-17(20)23)11(9-6-4-3-5-7-9)12-10(18-14)8-24-16(12)22/h3-7,11,18H,2,8H2,1H3,(H,19,21,23)
InChIKeyWMTVHKOJALQDKD-UHFFFAOYSA-N
XLogP0.92
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-8-phenyl-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 13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 4800411) is 13-ethyl-8-phenyl-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 13-ethyl-8-phenyl-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 13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is CCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2.
What is the InChIKey of 13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is WMTVHKOJALQDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-20-14-13(15(21)19-17(20)23)11(9-6-4-3-5-7-9)12-10(18-14)8-24-16(12)22/h3-7,11,18H,2,8H2,1H3,(H,19,21,23).
What are the key properties of 13-ethyl-8-phenyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
13-ethyl-8-phenyl-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 325.32 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-8-phenyl-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 4800411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).