(4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione

C15H21N3O3 — CID 102508681

IUPAC(4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione
SMILESO=C1C/C=C/CNC(=O)C/C=C/CNC(=O)C/C=C/CN1
InChIInChI=1S/C15H21N3O3/c19-13-7-1-4-10-16-14(20)8-3-6-12-18-15(21)9-2-5-11-17-13/h1-6H,7-12H2,(H,16,20)(H,17,19)(H,18,21)/b4-1+,5-2+,6-3+
InChIKeyDCLBKERESIYPHI-GZDDRBCLSA-N
MW291.35 g/mol
LogP0.19
Rot. Bonds

About (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione

(4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione (PubChem CID 102508681) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione.

Molecular Properties

Compound Name(4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione
PubChem CID102508681
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione
SMILESO=C1C/C=C/CNC(=O)C/C=C/CNC(=O)C/C=C/CN1
InChIInChI=1S/C15H21N3O3/c19-13-7-1-4-10-16-14(20)8-3-6-12-18-15(21)9-2-5-11-17-13/h1-6H,7-12H2,(H,16,20)(H,17,19)(H,18,21)/b4-1+,5-2+,6-3+
InChIKeyDCLBKERESIYPHI-GZDDRBCLSA-N
XLogP0.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione?
The IUPAC name of (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione (CID 102508681) is (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione.
What is the SMILES notation for (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione?
The canonical SMILES for (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione is O=C1C/C=C/CNC(=O)C/C=C/CNC(=O)C/C=C/CN1.
What is the InChIKey of (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione?
The InChIKey is DCLBKERESIYPHI-GZDDRBCLSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-13-7-1-4-10-16-14(20)8-3-6-12-18-15(21)9-2-5-11-17-13/h1-6H,7-12H2,(H,16,20)(H,17,19)(H,18,21)/b4-1+,5-2+,6-3+.
What are the key properties of (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione?
(4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione has a molecular weight of 291.35 g/mol, XLogP of 0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,10E,16E)-1,7,13-triazacyclooctadeca-4,10,16-triene-2,8,14-trione is sourced from PubChem (CID 102508681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).