13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione

C13H6N2O4 — CID 71359007

IUPAC13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione
SMILESO=c1[nH]c2ccc3c(=O)oc(=O)c4ccc([nH]1)c2c34
InChIInChI=1S/C13H6N2O4/c16-11-5-1-3-7-10-8(15-13(18)14-7)4-2-6(9(5)10)12(17)19-11/h1-4H,(H2,14,15,18)
InChIKeyZIQKNRURSDRQQR-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.91
Rot. Bonds

About 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione

13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione (PubChem CID 71359007) has the molecular formula C13H6N2O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione.

Molecular Properties

Compound Name13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione
PubChem CID71359007
Molecular FormulaC13H6N2O4
Molecular Weight254.20 g/mol
Exact Mass254.03
IUPAC Name13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione
SMILESO=c1[nH]c2ccc3c(=O)oc(=O)c4ccc([nH]1)c2c34
InChIInChI=1S/C13H6N2O4/c16-11-5-1-3-7-10-8(15-13(18)14-7)4-2-6(9(5)10)12(17)19-11/h1-4H,(H2,14,15,18)
InChIKeyZIQKNRURSDRQQR-UHFFFAOYSA-N
XLogP0.91
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione?
The IUPAC name of 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione (CID 71359007) is 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione.
What is the SMILES notation for 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione?
The canonical SMILES for 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione is O=c1[nH]c2ccc3c(=O)oc(=O)c4ccc([nH]1)c2c34.
What is the InChIKey of 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione?
The InChIKey is ZIQKNRURSDRQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O4/c16-11-5-1-3-7-10-8(15-13(18)14-7)4-2-6(9(5)10)12(17)19-11/h1-4H,(H2,14,15,18).
What are the key properties of 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione?
13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione has a molecular weight of 254.20 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-6,12,14-trione is sourced from PubChem (CID 71359007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).