11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C15H13N3O — CID 804700

IUPAC11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C15H13N3O/c19-15-11-7-4-8-12(11)16-14-9-13(17-18(14)15)10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2
InChIKeyOQNGNIPQSNVAEC-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.18
Rot. Bonds1

About 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 804700) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID804700
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C15H13N3O/c19-15-11-7-4-8-12(11)16-14-9-13(17-18(14)15)10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2
InChIKeyOQNGNIPQSNVAEC-UHFFFAOYSA-N
XLogP2.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 804700) is 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCC2.
What is the InChIKey of 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is OQNGNIPQSNVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15-11-7-4-8-12(11)16-14-9-13(17-18(14)15)10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2.
What are the key properties of 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 251.29 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 804700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).