3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one

C13H19N3O — CID 67932117

IUPAC3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one
SMILESO=C1NC2CCN3CCC4CCC=CC43C2N1
InChIInChI=1S/C13H19N3O/c17-12-14-10-5-8-16-7-4-9-3-1-2-6-13(9,16)11(10)15-12/h2,6,9-11H,1,3-5,7-8H2,(H2,14,15,17)
InChIKeyAIYMWUAPANSHLO-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.85
Rot. Bonds

About 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one

3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one (PubChem CID 67932117) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one.

Molecular Properties

Compound Name3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one
PubChem CID67932117
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one
SMILESO=C1NC2CCN3CCC4CCC=CC43C2N1
InChIInChI=1S/C13H19N3O/c17-12-14-10-5-8-16-7-4-9-3-1-2-6-13(9,16)11(10)15-12/h2,6,9-11H,1,3-5,7-8H2,(H2,14,15,17)
InChIKeyAIYMWUAPANSHLO-UHFFFAOYSA-N
XLogP0.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one?
The IUPAC name of 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one (CID 67932117) is 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one.
What is the SMILES notation for 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one?
The canonical SMILES for 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one is O=C1NC2CCN3CCC4CCC=CC43C2N1.
What is the InChIKey of 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one?
The InChIKey is AIYMWUAPANSHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c17-12-14-10-5-8-16-7-4-9-3-1-2-6-13(9,16)11(10)15-12/h2,6,9-11H,1,3-5,7-8H2,(H2,14,15,17).
What are the key properties of 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one?
3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one has a molecular weight of 233.31 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,9-triazatetracyclo[7.7.0.01,12.02,6]hexadec-15-en-4-one is sourced from PubChem (CID 67932117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).