(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C30H23FN2O4 — CID 6554715

IUPAC(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32c2ccccc2)cc1
InChIInChI=1S/C30H23FN2O4/c1-36-25-18-12-20(13-19-25)26-30(21-8-4-2-5-9-21)27(37-33(26)24-10-6-3-7-11-24)28(34)32(29(30)35)23-16-14-22(31)15-17-23/h2-19,26-27H,1H3/t26-,27-,30+/m1/s1
InChIKeyUXUOYKZOFGFALT-ZKKGZRQESA-N
MW494.52 g/mol
LogP5.21
Rot. Bonds5

About (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6554715) has the molecular formula C30H23FN2O4 and a molecular weight of 494.52 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6554715
Molecular FormulaC30H23FN2O4
Molecular Weight494.52 g/mol
Exact Mass494.16
IUPAC Name(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32c2ccccc2)cc1
InChIInChI=1S/C30H23FN2O4/c1-36-25-18-12-20(13-19-25)26-30(21-8-4-2-5-9-21)27(37-33(26)24-10-6-3-7-11-24)28(34)32(29(30)35)23-16-14-22(31)15-17-23/h2-19,26-27H,1H3/t26-,27-,30+/m1/s1
InChIKeyUXUOYKZOFGFALT-ZKKGZRQESA-N
XLogP5.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-2,3a,5-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4640725
(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40927302
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42579018
5-(4-fluorophenyl)-3a-(4-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3418660
3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3539395
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
5-(3-methylphenyl)-2,3,3a-triphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4181416
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986938
(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40948572
(3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51665450

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6554715) is (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32c2ccccc2)cc1.
What is the InChIKey of (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is UXUOYKZOFGFALT-ZKKGZRQESA-N. The full InChI is InChI=1S/C30H23FN2O4/c1-36-25-18-12-20(13-19-25)26-30(21-8-4-2-5-9-21)27(37-33(26)24-10-6-3-7-11-24)28(34)32(29(30)35)23-16-14-22(31)15-17-23/h2-19,26-27H,1H3/t26-,27-,30+/m1/s1.
What are the key properties of (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 494.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6554715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).