5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione

C17H17N3O3 — CID 20627405

IUPAC5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)N1
InChIInChI=1S/C17H17N3O3/c21-15-13(16(22)19-17(23)18-15)9-10-7-11-3-1-5-20-6-2-4-12(8-10)14(11)20/h7-9H,1-6H2,(H2,18,19,21,22,23)
InChIKeyGYQFCLYYVYQSKY-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.13
Rot. Bonds1

About 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione

5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 20627405) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID20627405
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)N1
InChIInChI=1S/C17H17N3O3/c21-15-13(16(22)19-17(23)18-15)9-10-7-11-3-1-5-20-6-2-4-12(8-10)14(11)20/h7-9H,1-6H2,(H2,18,19,21,22,23)
InChIKeyGYQFCLYYVYQSKY-UHFFFAOYSA-N
XLogP1.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 20627405) is 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)N1.
What is the InChIKey of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is GYQFCLYYVYQSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-15-13(16(22)19-17(23)18-15)9-10-7-11-3-1-5-20-6-2-4-12(8-10)14(11)20/h7-9H,1-6H2,(H2,18,19,21,22,23).
What are the key properties of 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione?
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 311.34 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 20627405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).