2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

C22H29F2N3O4 — CID 123416067

IUPAC2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c(C23CCN(CC(F)F)C(C)C2(O)CCC2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C22H29F2N3O4/c1-13-4-5-15(31-3)10-16(13)20-8-9-27(11-17(23)24)14(2)22(20,30)7-6-21(12-20)18(28)25-19(29)26-21/h4-5,10,14,17,30H,6-9,11-12H2,1-3H3,(H2,25,26,28,29)
InChIKeyTZYOXYIJMAVWMY-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.09
Rot. Bonds4

About 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione

2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (PubChem CID 123416067) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
PubChem CID123416067
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Name2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c(C23CCN(CC(F)F)C(C)C2(O)CCC2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C22H29F2N3O4/c1-13-4-5-15(31-3)10-16(13)20-8-9-27(11-17(23)24)14(2)22(20,30)7-6-21(12-20)18(28)25-19(29)26-21/h4-5,10,14,17,30H,6-9,11-12H2,1-3H3,(H2,25,26,28,29)
InChIKeyTZYOXYIJMAVWMY-UHFFFAOYSA-N
XLogP2.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (CID 123416067) is 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is COc1ccc(C)c(C23CCN(CC(F)F)C(C)C2(O)CCC2(C3)NC(=O)NC2=O)c1.
What is the InChIKey of 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The InChIKey is TZYOXYIJMAVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-13-4-5-15(31-3)10-16(13)20-8-9-27(11-17(23)24)14(2)22(20,30)7-6-21(12-20)18(28)25-19(29)26-21/h4-5,10,14,17,30H,6-9,11-12H2,1-3H3,(H2,25,26,28,29).
What are the key properties of 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione has a molecular weight of 437.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 123416067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).