4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione

C17H21NO3 — CID 72785526

IUPAC4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione
SMILESO=C1CCC2=C3CCCCC3C3C(=O)NC(=O)C3C2CC1
InChIInChI=1S/C17H21NO3/c19-9-5-7-11-10-3-1-2-4-12(10)14-15(13(11)8-6-9)17(21)18-16(14)20/h12-15H,1-8H2,(H,18,20,21)
InChIKeyHAFXLWMEVCQSPR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.13
Rot. Bonds

About 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione

4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione (PubChem CID 72785526) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione.

Molecular Properties

Compound Name4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione
PubChem CID72785526
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione
SMILESO=C1CCC2=C3CCCCC3C3C(=O)NC(=O)C3C2CC1
InChIInChI=1S/C17H21NO3/c19-9-5-7-11-10-3-1-2-4-12(10)14-15(13(11)8-6-9)17(21)18-16(14)20/h12-15H,1-8H2,(H,18,20,21)
InChIKeyHAFXLWMEVCQSPR-UHFFFAOYSA-N
XLogP2.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione?
The IUPAC name of 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione (CID 72785526) is 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione.
What is the SMILES notation for 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione?
The canonical SMILES for 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione is O=C1CCC2=C3CCCCC3C3C(=O)NC(=O)C3C2CC1.
What is the InChIKey of 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione?
The InChIKey is HAFXLWMEVCQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-9-5-7-11-10-3-1-2-4-12(10)14-15(13(11)8-6-9)17(21)18-16(14)20/h12-15H,1-8H2,(H,18,20,21).
What are the key properties of 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione?
4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione has a molecular weight of 287.36 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione is sourced from PubChem (CID 72785526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).