1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione

C15H7NO3 — CID 110272422

IUPAC1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione
SMILESO=C1C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C15H7NO3/c17-13-10-6-3-5-9-8-4-1-2-7-11(8)16(12(9)10)15(19)14(13)18/h1-7H
InChIKeyBBELEMPEOWGWGY-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.20
Rot. Bonds

About 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione

1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione (PubChem CID 110272422) has the molecular formula C15H7NO3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione.

Molecular Properties

Compound Name1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione
PubChem CID110272422
Molecular FormulaC15H7NO3
Molecular Weight249.23 g/mol
Exact Mass249.04
IUPAC Name1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione
SMILESO=C1C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C15H7NO3/c17-13-10-6-3-5-9-8-4-1-2-7-11(8)16(12(9)10)15(19)14(13)18/h1-7H
InChIKeyBBELEMPEOWGWGY-UHFFFAOYSA-N
XLogP2.20
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione?
The IUPAC name of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione (CID 110272422) is 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione.
What is the SMILES notation for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione?
The canonical SMILES for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione is O=C1C(=O)c2cccc3c4ccccc4n(c23)C1=O.
What is the InChIKey of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione?
The InChIKey is BBELEMPEOWGWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7NO3/c17-13-10-6-3-5-9-8-4-1-2-7-11(8)16(12(9)10)15(19)14(13)18/h1-7H.
What are the key properties of 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione?
1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione has a molecular weight of 249.23 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,3,4-trione is sourced from PubChem (CID 110272422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).