8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H36FN3O4 — CID 26135470

About 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26135470) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26135470
• Molecular Formula: C28H36FN3O4
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.27
• IUPAC Name: 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(F)c(OC)c4)CC3)C2=O)c1
• InChI: InChI=1S/C28H36FN3O4/c1-20(2)10-13-32-27(34)31(19-21-6-5-7-23(16-21)35-3)26(33)28(32)11-14-30(15-12-28)18-22-8-9-24(29)25(17-22)36-4/h5-9,16-17,20H,10-15,18-19H2,1-4H3
• InChIKey: HIUGVSYCJXLSEK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26135470) is 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(F)c(OC)c4)CC3)C2=O)c1.

What is the InChIKey of 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is HIUGVSYCJXLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-20(2)10-13-32-27(34)31(19-21-6-5-7-23(16-21)35-3)26(33)28(32)11-14-30(15-12-28)18-22-8-9-24(29)25(17-22)36-4/h5-9,16-17,20H,10-15,18-19H2,1-4H3.

What are the key properties of 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 497.61 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).