3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione

C32H33FN4O4 — CID 10120260

About 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione

3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 10120260) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
• PubChem CID: 10120260
• Molecular Formula: C32H33FN4O4
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.25
• IUPAC Name: 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CCCN3CCC4(CC3)OC(=O)Nc3ccc(F)cc34)C2=O)cc1
• InChI: InChI=1S/C32H33FN4O4/c1-21-4-8-23(9-5-21)32(24-10-6-22(2)7-11-24)28(38)37(29(39)35-32)17-3-16-36-18-14-31(15-19-36)26-20-25(33)12-13-27(26)34-30(40)41-31/h4-13,20H,3,14-19H2,1-2H3,(H,34,40)(H,35,39)
• InChIKey: OPEOSWYUBDKGNO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

The IUPAC name of 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione (CID 10120260) is 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione.

What is the SMILES notation for 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione is Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CCCN3CCC4(CC3)OC(=O)Nc3ccc(F)cc34)C2=O)cc1.

What is the InChIKey of 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

The InChIKey is OPEOSWYUBDKGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-21-4-8-23(9-5-21)32(24-10-6-22(2)7-11-24)28(38)37(29(39)35-32)17-3-16-36-18-14-31(15-19-36)26-20-25(33)12-13-27(26)34-30(40)41-31/h4-13,20H,3,14-19H2,1-2H3,(H,34,40)(H,35,39).

What are the key properties of 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 556.64 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 10120260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).