11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C21H17NO3 — CID 2832441

IUPAC11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C21H17NO3/c1-11-6-8-12(9-7-11)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3
InChIKeyOUBIXGHIIWWTCH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.95
Rot. Bonds1

About 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 2832441) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID2832441
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C21H17NO3/c1-11-6-8-12(9-7-11)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3
InChIKeyOUBIXGHIIWWTCH-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 2832441) is 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is Cc1ccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is OUBIXGHIIWWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-11-6-8-12(9-7-11)22-20(24)18-15-10-16(23)17(19(18)21(22)25)14-5-3-2-4-13(14)15/h2-9,15,17-19H,10H2,1H3.
What are the key properties of 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 331.37 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 2832441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).