4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione

C20H29NO2 — CID 628856

IUPAC4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
SMILESO=C1NC(=O)C2C3CCCCCCC3=C3CCCCCCC3C12
InChIInChI=1S/C20H29NO2/c22-19-17-15-11-7-3-1-5-9-13(15)14-10-6-2-4-8-12-16(14)18(17)20(23)21-19/h15-18H,1-12H2,(H,21,22,23)
InChIKeyRUBMWXNUJSFSFM-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.13
Rot. Bonds

About 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione

4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione (PubChem CID 628856) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione.

Molecular Properties

Compound Name4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
PubChem CID628856
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
SMILESO=C1NC(=O)C2C3CCCCCCC3=C3CCCCCCC3C12
InChIInChI=1S/C20H29NO2/c22-19-17-15-11-7-3-1-5-9-13(15)14-10-6-2-4-8-12-16(14)18(17)20(23)21-19/h15-18H,1-12H2,(H,21,22,23)
InChIKeyRUBMWXNUJSFSFM-UHFFFAOYSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
The IUPAC name of 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione (CID 628856) is 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione.
What is the SMILES notation for 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
The canonical SMILES for 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione is O=C1NC(=O)C2C3CCCCCCC3=C3CCCCCCC3C12.
What is the InChIKey of 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
The InChIKey is RUBMWXNUJSFSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c22-19-17-15-11-7-3-1-5-9-13(15)14-10-6-2-4-8-12-16(14)18(17)20(23)21-19/h15-18H,1-12H2,(H,21,22,23).
What are the key properties of 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione has a molecular weight of 315.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione is sourced from PubChem (CID 628856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).