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

C26H20N2O2 — CID 155550809

IUPAC1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C1C1c3ccccc3C2(/C=N/Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H20N2O2/c29-24-22-21-17-10-4-6-12-19(17)26(23(22)25(30)28-24,20-13-7-5-11-18(20)21)15-27-14-16-8-2-1-3-9-16/h1-13,15,21-23H,14H2,(H,28,29,30)/b27-15+
InChIKeyDFDSFRIADGLKAL-JFLMPSFJSA-N
MW392.46 g/mol
LogP3.59
Rot. Bonds3

About 1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 155550809) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(benzyliminomethyl)-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 Name1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID155550809
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C1C1c3ccccc3C2(/C=N/Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H20N2O2/c29-24-22-21-17-10-4-6-12-19(17)26(23(22)25(30)28-24,20-13-7-5-11-18(20)21)15-27-14-16-8-2-1-3-9-16/h1-13,15,21-23H,14H2,(H,28,29,30)/b27-15+
InChIKeyDFDSFRIADGLKAL-JFLMPSFJSA-N
XLogP3.59
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzyliminomethyl)-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 1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 155550809) is 1-(benzyliminomethyl)-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 1-(benzyliminomethyl)-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 1-(benzyliminomethyl)-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)C2C1C1c3ccccc3C2(/C=N/Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(benzyliminomethyl)-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 DFDSFRIADGLKAL-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H20N2O2/c29-24-22-21-17-10-4-6-12-19(17)26(23(22)25(30)28-24,20-13-7-5-11-18(20)21)15-27-14-16-8-2-1-3-9-16/h1-13,15,21-23H,14H2,(H,28,29,30)/b27-15+.
What are the key properties of 1-(benzyliminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(benzyliminomethyl)-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 392.46 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzyliminomethyl)-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 155550809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).