4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one

C18H15N3O — CID 135497023

IUPAC4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one
SMILESO=C1CCc2cn(-c3ccccc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H15N3O/c22-17-11-10-13-12-21(14-6-2-1-3-7-14)20-18(13)15-8-4-5-9-16(15)19-17/h1-9,12H,10-11H2,(H,19,22)
InChIKeyQZPVFCFOQVJWMD-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.42
Rot. Bonds1

About 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one

4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one (PubChem CID 135497023) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one.

Molecular Properties

Compound Name4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one
PubChem CID135497023
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one
SMILESO=C1CCc2cn(-c3ccccc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H15N3O/c22-17-11-10-13-12-21(14-6-2-1-3-7-14)20-18(13)15-8-4-5-9-16(15)19-17/h1-9,12H,10-11H2,(H,19,22)
InChIKeyQZPVFCFOQVJWMD-UHFFFAOYSA-N
XLogP3.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one?
The IUPAC name of 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one (CID 135497023) is 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one.
What is the SMILES notation for 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one?
The canonical SMILES for 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one is O=C1CCc2cn(-c3ccccc3)nc2-c2ccccc2N1.
What is the InChIKey of 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one?
The InChIKey is QZPVFCFOQVJWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-17-11-10-13-12-21(14-6-2-1-3-7-14)20-18(13)15-8-4-5-9-16(15)19-17/h1-9,12H,10-11H2,(H,19,22).
What are the key properties of 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one?
4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one has a molecular weight of 289.34 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,4,10-triazatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,11,13-pentaen-9-one is sourced from PubChem (CID 135497023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).