8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

C24H26FN3O4S — CID 44537927

IUPAC8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C24H26FN3O4S/c1-33(31,32)21-9-5-16(6-10-21)14-28-22(29)24(26-23(28)30)12-19-7-8-20(13-24)27(19)15-17-3-2-4-18(25)11-17/h2-6,9-11,19-20H,7-8,12-15H2,1H3,(H,26,30)
InChIKeyXNTGXICRPKBTKI-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.85
Rot. Bonds5

About 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (PubChem CID 44537927) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
PubChem CID44537927
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC Name8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C24H26FN3O4S/c1-33(31,32)21-9-5-16(6-10-21)14-28-22(29)24(26-23(28)30)12-19-7-8-20(13-24)27(19)15-17-3-2-4-18(25)11-17/h2-6,9-11,19-20H,7-8,12-15H2,1H3,(H,26,30)
InChIKeyXNTGXICRPKBTKI-UHFFFAOYSA-N
XLogP2.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (CID 44537927) is 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is XNTGXICRPKBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-33(31,32)21-9-5-16(6-10-21)14-28-22(29)24(26-23(28)30)12-19-7-8-20(13-24)27(19)15-17-3-2-4-18(25)11-17/h2-6,9-11,19-20H,7-8,12-15H2,1H3,(H,26,30).
What are the key properties of 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 471.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 44537927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).