8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C26H30FN3O3 — CID 59169763

About 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 59169763) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 59169763
• Molecular Formula: C26H30FN3O3
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.23
• IUPAC Name: 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COCCN1C(=O)N(C/C=C/c2ccccc2F)C(=O)C12CCN(Cc1ccccc1)CC2
• InChI: InChI=1S/C26H30FN3O3/c1-33-19-18-30-25(32)29(15-7-11-22-10-5-6-12-23(22)27)24(31)26(30)13-16-28(17-14-26)20-21-8-3-2-4-9-21/h2-12H,13-20H2,1H3/b11-7+
• InChIKey: UNYVHWNCJUMWCW-YRNVUSSQSA-N
• XLogP: 3.78
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 59169763) is 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(C/C=C/c2ccccc2F)C(=O)C12CCN(Cc1ccccc1)CC2.

What is the InChIKey of 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is UNYVHWNCJUMWCW-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-33-19-18-30-25(32)29(15-7-11-22-10-5-6-12-23(22)27)24(31)26(30)13-16-28(17-14-26)20-21-8-3-2-4-9-21/h2-12H,13-20H2,1H3/b11-7+.

What are the key properties of 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 451.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-3-[(E)-3-(2-fluorophenyl)prop-2-enyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59169763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).