5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C15H14N4O — CID 53184078

IUPAC5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCNC2
InChIInChI=1S/C15H14N4O/c20-15-11-9-16-7-6-12(11)17-14-8-13(18-19(14)15)10-4-2-1-3-5-10/h1-5,8,16,18H,6-7,9H2
InChIKeyWXQDBWPLHRDUHC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.34
Rot. Bonds1

About 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184078) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184078
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCNC2
InChIInChI=1S/C15H14N4O/c20-15-11-9-16-7-6-12(11)17-14-8-13(18-19(14)15)10-4-2-1-3-5-10/h1-5,8,16,18H,6-7,9H2
InChIKeyWXQDBWPLHRDUHC-UHFFFAOYSA-N
XLogP1.34
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184078) is 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCNC2.
What is the InChIKey of 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WXQDBWPLHRDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c20-15-11-9-16-7-6-12(11)17-14-8-13(18-19(14)15)10-4-2-1-3-5-10/h1-5,8,16,18H,6-7,9H2.
What are the key properties of 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 266.30 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).