4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one

C13H11N5O — CID 2386081

IUPAC4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one
SMILESO=c1c2c3n(nnc-2nn1-c1ccccc1)CCC3
InChIInChI=1S/C13H11N5O/c19-13-11-10-7-4-8-17(10)16-14-12(11)15-18(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyCJVYYYQFYLMFGO-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.88
Rot. Bonds1

About 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one

4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one (PubChem CID 2386081) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one
PubChem CID2386081
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one
SMILESO=c1c2c3n(nnc-2nn1-c1ccccc1)CCC3
InChIInChI=1S/C13H11N5O/c19-13-11-10-7-4-8-17(10)16-14-12(11)15-18(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyCJVYYYQFYLMFGO-UHFFFAOYSA-N
XLogP0.88
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one?
The IUPAC name of 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one (CID 2386081) is 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one.
What is the SMILES notation for 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one?
The canonical SMILES for 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one is O=c1c2c3n(nnc-2nn1-c1ccccc1)CCC3.
What is the InChIKey of 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one?
The InChIKey is CJVYYYQFYLMFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c19-13-11-10-7-4-8-17(10)16-14-12(11)15-18(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one?
4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one has a molecular weight of 253.27 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4,5,7,8,9-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7-trien-3-one is sourced from PubChem (CID 2386081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).