14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one

C11H8N4O — CID 4737814

IUPAC14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one
SMILESNc1cccc2nc3ncccc3c(=O)n12
InChIInChI=1S/C11H8N4O/c12-8-4-1-5-9-14-10-7(3-2-6-13-10)11(16)15(8)9/h1-6H,12H2
InChIKeyYBBQYXNKNKPGLV-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.82
Rot. Bonds

About 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one

14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one (PubChem CID 4737814) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one.

Molecular Properties

Compound Name14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one
PubChem CID4737814
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one
SMILESNc1cccc2nc3ncccc3c(=O)n12
InChIInChI=1S/C11H8N4O/c12-8-4-1-5-9-14-10-7(3-2-6-13-10)11(16)15(8)9/h1-6H,12H2
InChIKeyYBBQYXNKNKPGLV-UHFFFAOYSA-N
XLogP0.82
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
The IUPAC name of 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one (CID 4737814) is 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one.
What is the SMILES notation for 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
The canonical SMILES for 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one is Nc1cccc2nc3ncccc3c(=O)n12.
What is the InChIKey of 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
The InChIKey is YBBQYXNKNKPGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c12-8-4-1-5-9-14-10-7(3-2-6-13-10)11(16)15(8)9/h1-6H,12H2.
What are the key properties of 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one?
14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one has a molecular weight of 212.21 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-one is sourced from PubChem (CID 4737814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).