4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H21NO2 — CID 22406003

IUPAC4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CC12C=CC(C1)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C20H21NO2/c1-13(2)10-20-9-8-15(11-20)16-17(20)19(23)21(18(16)22)12-14-6-4-3-5-7-14/h3-9,15-17H,1,10-12H2,2H3
InChIKeyDPTMRZBCAOVVQJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.33
Rot. Bonds4

About 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22406003) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22406003
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CC12C=CC(C1)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C20H21NO2/c1-13(2)10-20-9-8-15(11-20)16-17(20)19(23)21(18(16)22)12-14-6-4-3-5-7-14/h3-9,15-17H,1,10-12H2,2H3
InChIKeyDPTMRZBCAOVVQJ-UHFFFAOYSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.33
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-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22406003) is 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)CC12C=CC(C1)C1C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DPTMRZBCAOVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-13(2)10-20-9-8-15(11-20)16-17(20)19(23)21(18(16)22)12-14-6-4-3-5-7-14/h3-9,15-17H,1,10-12H2,2H3.
What are the key properties of 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 307.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22406003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).