1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

C21H25F2N3O4 — CID 123619590

IUPAC1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1C12CC3CN(CC(F)F)C3C1(O)CCC1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H25F2N3O4/c1-11-2-3-13(27)6-14(11)19-7-12-8-26(9-15(22)23)16(12)21(19,30)5-4-20(10-19)17(28)24-18(29)25-20/h2-3,6,12,15-16,27,30H,4-5,7-10H2,1H3,(H2,24,25,28,29)
InChIKeyXQQXFMHDCCMAMQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.40
Rot. Bonds3

About 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 123619590) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID123619590
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1C12CC3CN(CC(F)F)C3C1(O)CCC1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H25F2N3O4/c1-11-2-3-13(27)6-14(11)19-7-12-8-26(9-15(22)23)16(12)21(19,30)5-4-20(10-19)17(28)24-18(29)25-20/h2-3,6,12,15-16,27,30H,4-5,7-10H2,1H3,(H2,24,25,28,29)
InChIKeyXQQXFMHDCCMAMQ-UHFFFAOYSA-N
XLogP1.40
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.40
H-Bond Donors ≤ 54
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 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 123619590) is 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1C12CC3CN(CC(F)F)C3C1(O)CCC1(C2)NC(=O)NC1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
The InChIKey is XQQXFMHDCCMAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-11-2-3-13(27)6-14(11)19-7-12-8-26(9-15(22)23)16(12)21(19,30)5-4-20(10-19)17(28)24-18(29)25-20/h2-3,6,12,15-16,27,30H,4-5,7-10H2,1H3,(H2,24,25,28,29).
What are the key properties of 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 421.44 g/mol, XLogP of 1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-7a-hydroxy-3a-(5-hydroxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 123619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).