17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C18H13NO2 — CID 601392

IUPAC17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12
InChIInChI=1S/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20,21)
InChIKeyIWCDJJOTDGAXEF-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.17
Rot. Bonds

About 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 601392) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID601392
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12
InChIInChI=1S/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20,21)
InChIKeyIWCDJJOTDGAXEF-UHFFFAOYSA-N
XLogP2.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 601392) is 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12.
What is the InChIKey of 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is IWCDJJOTDGAXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20,21).
What are the key properties of 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 275.31 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 601392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).