(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

C22H28FN3O4 — CID 90228073

IUPAC(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c([C@]23CC4CN(CCF)[C@H]4[C@]2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C22H28FN3O4/c1-13-3-4-15(30-2)9-16(13)20-10-14-11-26(8-7-23)17(14)22(20,29)6-5-21(12-20)18(27)24-19(28)25-21/h3-4,9,14,17,29H,5-8,10-12H2,1-2H3,(H2,24,25,27,28)/t14?,17-,20-,21+,22-/m1/s1
InChIKeyCYUPQJVNABXZDK-CFGAJZKGSA-N
MW417.48 g/mol
LogP1.41
Rot. Bonds4

About (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione

(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (PubChem CID 90228073) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 Name(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
PubChem CID90228073
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc(C)c([C@]23CC4CN(CCF)[C@H]4[C@]2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1
InChIInChI=1S/C22H28FN3O4/c1-13-3-4-15(30-2)9-16(13)20-10-14-11-26(8-7-23)17(14)22(20,29)6-5-21(12-20)18(27)24-19(28)25-21/h3-4,9,14,17,29H,5-8,10-12H2,1-2H3,(H2,24,25,27,28)/t14?,17-,20-,21+,22-/m1/s1
InChIKeyCYUPQJVNABXZDK-CFGAJZKGSA-N
XLogP1.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione (CID 90228073) is (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione is COc1ccc(C)c([C@]23CC4CN(CCF)[C@H]4[C@]2(O)CC[C@@]2(C3)NC(=O)NC2=O)c1.
What is the InChIKey of (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 CYUPQJVNABXZDK-CFGAJZKGSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-13-3-4-15(30-2)9-16(13)20-10-14-11-26(8-7-23)17(14)22(20,29)6-5-21(12-20)18(27)24-19(28)25-21/h3-4,9,14,17,29H,5-8,10-12H2,1-2H3,(H2,24,25,27,28)/t14?,17-,20-,21+,22-/m1/s1.
What are the key properties of (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione?
(3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 417.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS,7bR)-1-(2-fluoroethyl)-7a-hydroxy-3a-(5-methoxy-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 90228073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).