4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H21NO2 — CID 3632590

IUPAC4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3=C3CCCC3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H21NO2/c23-20-18-15-10-11-16(17(15)14-8-4-5-9-14)19(18)21(24)22(20)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,15-16,18-19H,4-5,8-9,12H2
InChIKeyLHVNCKKBACCNEW-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.47
Rot. Bonds2

About 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3632590) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3632590
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3=C3CCCC3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H21NO2/c23-20-18-15-10-11-16(17(15)14-8-4-5-9-14)19(18)21(24)22(20)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,15-16,18-19H,4-5,8-9,12H2
InChIKeyLHVNCKKBACCNEW-UHFFFAOYSA-N
XLogP3.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.47
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 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3632590) is 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3=C3CCCC3)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LHVNCKKBACCNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-20-18-15-10-11-16(17(15)14-8-4-5-9-14)19(18)21(24)22(20)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,15-16,18-19H,4-5,8-9,12H2.
What are the key properties of 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 319.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3632590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).