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

C21H27F2N3O4 — CID 90248542

IUPAC(1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CCN(CC(F)F)[C@H](C)[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H27F2N3O4/c1-12-3-4-14(27)9-15(12)19-7-8-26(10-16(22)23)13(2)21(19,30)6-5-20(11-19)17(28)24-18(29)25-20/h3-4,9,13,16,27,30H,5-8,10-11H2,1-2H3,(H2,24,25,28,29)/t13-,19-,20+,21-/m1/s1
InChIKeyQWGPRKWNPODCMF-NHDXWUKRSA-N
MW423.46 g/mol
LogP1.79
Rot. Bonds3

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

(1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (PubChem CID 90248542) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
PubChem CID90248542
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Name(1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
SMILESCc1ccc(O)cc1[C@]12CCN(CC(F)F)[C@H](C)[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O
InChIInChI=1S/C21H27F2N3O4/c1-12-3-4-14(27)9-15(12)19-7-8-26(10-16(22)23)13(2)21(19,30)6-5-20(11-19)17(28)24-18(29)25-20/h3-4,9,13,16,27,30H,5-8,10-11H2,1-2H3,(H2,24,25,28,29)/t13-,19-,20+,21-/m1/s1
InChIKeyQWGPRKWNPODCMF-NHDXWUKRSA-N
XLogP1.79
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-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 (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione (CID 90248542) is (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is Cc1ccc(O)cc1[C@]12CCN(CC(F)F)[C@H](C)[C@]1(O)CC[C@@]1(C2)NC(=O)NC1=O.
What is the InChIKey of (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
The InChIKey is QWGPRKWNPODCMF-NHDXWUKRSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-12-3-4-14(27)9-15(12)19-7-8-26(10-16(22)23)13(2)21(19,30)6-5-20(11-19)17(28)24-18(29)25-20/h3-4,9,13,16,27,30H,5-8,10-11H2,1-2H3,(H2,24,25,28,29)/t13-,19-,20+,21-/m1/s1.
What are the key properties of (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione?
(1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione has a molecular weight of 423.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6S,8aS)-2-(2,2-difluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90248542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).