13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione

C18H17N3O3 — CID 46726295

IUPAC13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
SMILESCC1(C)Cc2nc3[nH]c(=O)n(-c4ccccc4)c(=O)c3cc2CO1
InChIInChI=1S/C18H17N3O3/c1-18(2)9-14-11(10-24-18)8-13-15(19-14)20-17(23)21(16(13)22)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,20,23)
InChIKeyBBUURAIUDXGQOD-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.93
Rot. Bonds1

About 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione

13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione (PubChem CID 46726295) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione.

Molecular Properties

Compound Name13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
PubChem CID46726295
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
SMILESCC1(C)Cc2nc3[nH]c(=O)n(-c4ccccc4)c(=O)c3cc2CO1
InChIInChI=1S/C18H17N3O3/c1-18(2)9-14-11(10-24-18)8-13-15(19-14)20-17(23)21(16(13)22)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,20,23)
InChIKeyBBUURAIUDXGQOD-UHFFFAOYSA-N
XLogP1.93
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The IUPAC name of 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione (CID 46726295) is 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione.
What is the SMILES notation for 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The canonical SMILES for 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione is CC1(C)Cc2nc3[nH]c(=O)n(-c4ccccc4)c(=O)c3cc2CO1.
What is the InChIKey of 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
The InChIKey is BBUURAIUDXGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2)9-14-11(10-24-18)8-13-15(19-14)20-17(23)21(16(13)22)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,20,23).
What are the key properties of 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione?
13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione has a molecular weight of 323.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione is sourced from PubChem (CID 46726295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).