2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one

C23H31F2N3O3 — CID 123333418

IUPAC2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one
SMILESCCC1=NC(=O)NC12CCC1(O)C(C)N(CC(F)F)CCC1(c1cc(O)ccc1C)C2
InChIInChI=1S/C23H31F2N3O3/c1-4-18-22(27-20(30)26-18)7-8-23(31)15(3)28(12-19(24)25)10-9-21(23,13-22)17-11-16(29)6-5-14(17)2/h5-6,11,15,19,29,31H,4,7-10,12-13H2,1-3H3,(H,27,30)
InChIKeyURFXTZXYPUZDEZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.53
Rot. Bonds4

About 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one

2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one (PubChem CID 123333418) has the molecular formula C23H31F2N3O3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one
PubChem CID123333418
Molecular FormulaC23H31F2N3O3
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one
SMILESCCC1=NC(=O)NC12CCC1(O)C(C)N(CC(F)F)CCC1(c1cc(O)ccc1C)C2
InChIInChI=1S/C23H31F2N3O3/c1-4-18-22(27-20(30)26-18)7-8-23(31)15(3)28(12-19(24)25)10-9-21(23,13-22)17-11-16(29)6-5-14(17)2/h5-6,11,15,19,29,31H,4,7-10,12-13H2,1-3H3,(H,27,30)
InChIKeyURFXTZXYPUZDEZ-UHFFFAOYSA-N
XLogP3.53
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one with MolForge

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Related Compounds

(1R,4aR,6S,8aS)-2-(2-fluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 90248535
2-(cyclopropylmethyl)-3'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123329098
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3-methylbut-3-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490792
(3aR,5S,7aS,7bR)-1,3'-diethyl-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 90228133
(1R,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490795
8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123154170
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(3-methylbut-2-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490590
(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490844
2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123968766
(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
CID 130198495
N-carbamoyl-2-[1-(2,2-difluoroethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]acetamide
CID 126490841
(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490712

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one?
The IUPAC name of 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one (CID 123333418) is 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one is CCC1=NC(=O)NC12CCC1(O)C(C)N(CC(F)F)CCC1(c1cc(O)ccc1C)C2.
What is the InChIKey of 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one?
The InChIKey is URFXTZXYPUZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O3/c1-4-18-22(27-20(30)26-18)7-8-23(31)15(3)28(12-19(24)25)10-9-21(23,13-22)17-11-16(29)6-5-14(17)2/h5-6,11,15,19,29,31H,4,7-10,12-13H2,1-3H3,(H,27,30).
What are the key properties of 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one?
2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one has a molecular weight of 435.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one is sourced from PubChem (CID 123333418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).