8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione

C13H13N3O2 — CID 57077188

IUPAC8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione
SMILESO=C1NC(=O)N2CC3NC4C=CC=CC4C3C=C12
InChIInChI=1S/C13H13N3O2/c17-12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-16(11)13(18)15-12/h1-5,7-10,14H,6H2,(H,15,17,18)
InChIKeyAUTWJTOPNUCSJG-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.13
Rot. Bonds

About 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione

8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione (PubChem CID 57077188) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione.

Molecular Properties

Compound Name8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione
PubChem CID57077188
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione
SMILESO=C1NC(=O)N2CC3NC4C=CC=CC4C3C=C12
InChIInChI=1S/C13H13N3O2/c17-12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-16(11)13(18)15-12/h1-5,7-10,14H,6H2,(H,15,17,18)
InChIKeyAUTWJTOPNUCSJG-UHFFFAOYSA-N
XLogP0.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione?
The IUPAC name of 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione (CID 57077188) is 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione.
What is the SMILES notation for 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione?
The canonical SMILES for 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione is O=C1NC(=O)N2CC3NC4C=CC=CC4C3C=C12.
What is the InChIKey of 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione?
The InChIKey is AUTWJTOPNUCSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-16(11)13(18)15-12/h1-5,7-10,14H,6H2,(H,15,17,18).
What are the key properties of 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione?
8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione has a molecular weight of 243.27 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-3,5,15-triene-12,14-dione is sourced from PubChem (CID 57077188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).