4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione

C21H14N2O2 — CID 177308189

IUPAC4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
SMILESO=C1C(c2ccccc2)C(=O)N2c3ccccc3-c3ccccc3N12
InChIInChI=1S/C21H14N2O2/c24-20-19(14-8-2-1-3-9-14)21(25)23-18-13-7-5-11-16(18)15-10-4-6-12-17(15)22(20)23/h1-13,19H
InChIKeySQLQLOGMGKZZSN-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.75
Rot. Bonds1

About 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione

4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione (PubChem CID 177308189) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione.

Molecular Properties

Compound Name4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
PubChem CID177308189
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
SMILESO=C1C(c2ccccc2)C(=O)N2c3ccccc3-c3ccccc3N12
InChIInChI=1S/C21H14N2O2/c24-20-19(14-8-2-1-3-9-14)21(25)23-18-13-7-5-11-16(18)15-10-4-6-12-17(15)22(20)23/h1-13,19H
InChIKeySQLQLOGMGKZZSN-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
The IUPAC name of 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione (CID 177308189) is 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione.
What is the SMILES notation for 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
The canonical SMILES for 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione is O=C1C(c2ccccc2)C(=O)N2c3ccccc3-c3ccccc3N12.
What is the InChIKey of 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
The InChIKey is SQLQLOGMGKZZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c24-20-19(14-8-2-1-3-9-14)21(25)23-18-13-7-5-11-16(18)15-10-4-6-12-17(15)22(20)23/h1-13,19H.
What are the key properties of 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione?
4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione has a molecular weight of 326.36 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione is sourced from PubChem (CID 177308189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).