7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione

C16H9NO2 — CID 173336202

IUPAC7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione
SMILESO=c1[nH]c(=O)c2cccc3cc4cccc1c4cc32
InChIInChI=1S/C16H9NO2/c18-15-11-5-1-3-9-7-10-4-2-6-12(16(19)17-15)14(10)8-13(9)11/h1-8H,(H,17,18,19)
InChIKeyXHTGPHDCUMJJNL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.63
Rot. Bonds

About 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione

7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione (PubChem CID 173336202) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione.

Molecular Properties

Compound Name7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione
PubChem CID173336202
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione
SMILESO=c1[nH]c(=O)c2cccc3cc4cccc1c4cc32
InChIInChI=1S/C16H9NO2/c18-15-11-5-1-3-9-7-10-4-2-6-12(16(19)17-15)14(10)8-13(9)11/h1-8H,(H,17,18,19)
InChIKeyXHTGPHDCUMJJNL-UHFFFAOYSA-N
XLogP2.63
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione?
The IUPAC name of 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione (CID 173336202) is 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione.
What is the SMILES notation for 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione?
The canonical SMILES for 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione is O=c1[nH]c(=O)c2cccc3cc4cccc1c4cc32.
What is the InChIKey of 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione?
The InChIKey is XHTGPHDCUMJJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2/c18-15-11-5-1-3-9-7-10-4-2-6-12(16(19)17-15)14(10)8-13(9)11/h1-8H,(H,17,18,19).
What are the key properties of 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione?
7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione has a molecular weight of 247.25 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione is sourced from PubChem (CID 173336202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).