11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C22H19NO3 — CID 2857245

IUPAC11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCc1cccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c1C
InChIInChI=1S/C22H19NO3/c1-11-6-5-9-16(12(11)2)23-21(25)19-15-10-17(24)18(20(19)22(23)26)14-8-4-3-7-13(14)15/h3-9,15,18-20H,10H2,1-2H3
InChIKeySUWXMHOTEFADIE-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.26
Rot. Bonds1

About 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 2857245) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID2857245
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCc1cccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c1C
InChIInChI=1S/C22H19NO3/c1-11-6-5-9-16(12(11)2)23-21(25)19-15-10-17(24)18(20(19)22(23)26)14-8-4-3-7-13(14)15/h3-9,15,18-20H,10H2,1-2H3
InChIKeySUWXMHOTEFADIE-UHFFFAOYSA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.26
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-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 2857245) is 11-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is Cc1cccc(N2C(=O)C3C4CC(=O)C(c5ccccc54)C3C2=O)c1C.
What is the InChIKey of 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is SUWXMHOTEFADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-11-6-5-9-16(12(11)2)23-21(25)19-15-10-17(24)18(20(19)22(23)26)14-8-4-3-7-13(14)15/h3-9,15,18-20H,10H2,1-2H3.
What are the key properties of 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 345.40 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 2857245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).