2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one

C13H11N3O — CID 72708890

IUPAC2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one
SMILESO=c1c2c3c([nH]c2nc2ccccn12)CCC3
InChIInChI=1S/C13H11N3O/c17-13-11-8-4-3-5-9(8)14-12(11)15-10-6-1-2-7-16(10)13/h1-2,6-7,14H,3-5H2
InChIKeyPBOYUAXUMQLHAJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.66
Rot. Bonds

About 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one

2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one (PubChem CID 72708890) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one.

Molecular Properties

Compound Name2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one
PubChem CID72708890
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one
SMILESO=c1c2c3c([nH]c2nc2ccccn12)CCC3
InChIInChI=1S/C13H11N3O/c17-13-11-8-4-3-5-9(8)14-12(11)15-10-6-1-2-7-16(10)13/h1-2,6-7,14H,3-5H2
InChIKeyPBOYUAXUMQLHAJ-UHFFFAOYSA-N
XLogP1.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one?
The IUPAC name of 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one (CID 72708890) is 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one.
What is the SMILES notation for 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one?
The canonical SMILES for 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one is O=c1c2c3c([nH]c2nc2ccccn12)CCC3.
What is the InChIKey of 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one?
The InChIKey is PBOYUAXUMQLHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c17-13-11-8-4-3-5-9(8)14-12(11)15-10-6-1-2-7-16(10)13/h1-2,6-7,14H,3-5H2.
What are the key properties of 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one?
2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one has a molecular weight of 225.25 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,16-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,11(15)-pentaen-9-one is sourced from PubChem (CID 72708890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).