4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H19NO3 — CID 2945732

IUPAC4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCOCc1ccccc1
InChIInChI=1S/C18H19NO3/c20-17-15-13-6-7-14(10-13)16(15)18(21)19(17)8-9-22-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2
InChIKeyMHMLSJUTTWJXOO-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.01
Rot. Bonds5

About 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2945732) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2945732
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CCOCc1ccccc1
InChIInChI=1S/C18H19NO3/c20-17-15-13-6-7-14(10-13)16(15)18(21)19(17)8-9-22-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2
InChIKeyMHMLSJUTTWJXOO-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2945732) is 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CCOCc1ccccc1.
What is the InChIKey of 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MHMLSJUTTWJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-17-15-13-6-7-14(10-13)16(15)18(21)19(17)8-9-22-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2.
What are the key properties of 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 297.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylmethoxyethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2945732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).