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

C22H19NO3 — CID 2856948

IUPAC11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1CC2c3ccccc3C1C1C(=O)N(CCc3ccccc3)C(=O)C21
InChIInChI=1S/C22H19NO3/c24-17-12-16-14-8-4-5-9-15(14)18(17)20-19(16)21(25)23(22(20)26)11-10-13-6-2-1-3-7-13/h1-9,16,18-20H,10-12H2
InChIKeyIKFTUWICNDCDAF-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.68
Rot. Bonds3

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

11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 2856948) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID2856948
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESO=C1CC2c3ccccc3C1C1C(=O)N(CCc3ccccc3)C(=O)C21
InChIInChI=1S/C22H19NO3/c24-17-12-16-14-8-4-5-9-15(14)18(17)20-19(16)21(25)23(22(20)26)11-10-13-6-2-1-3-7-13/h1-9,16,18-20H,10-12H2
InChIKeyIKFTUWICNDCDAF-UHFFFAOYSA-N
XLogP2.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.68
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-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of 11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 2856948) is 11-(2-phenylethyl)-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-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for 11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is O=C1CC2c3ccccc3C1C1C(=O)N(CCc3ccccc3)C(=O)C21.
What is the InChIKey of 11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is IKFTUWICNDCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-17-12-16-14-8-4-5-9-15(14)18(17)20-19(16)21(25)23(22(20)26)11-10-13-6-2-1-3-7-13/h1-9,16,18-20H,10-12H2.
What are the key properties of 11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
11-(2-phenylethyl)-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 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-phenylethyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 2856948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).