1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C20H23NO2 — CID 4111172

IUPAC1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C20H23NO2/c1-13(2)20-11-9-19(3,10-12-20)15-16(20)18(23)21(17(15)22)14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3
InChIKeyZTBMOOKXITVSAM-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.80
Rot. Bonds2

About 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 4111172) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID4111172
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C20H23NO2/c1-13(2)20-11-9-19(3,10-12-20)15-16(20)18(23)21(17(15)22)14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3
InChIKeyZTBMOOKXITVSAM-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 4111172) is 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)C12C=CC(C)(CC1)C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ZTBMOOKXITVSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-13(2)20-11-9-19(3,10-12-20)15-16(20)18(23)21(17(15)22)14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3.
What are the key properties of 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 309.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 4111172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).