(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19FN2O3S — CID 27835655

IUPAC(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C24H19FN2O3S/c1-31-17-13-11-15(12-14-17)21-20-22(30-27(21)16-7-3-2-4-8-16)24(29)26(23(20)28)19-10-6-5-9-18(19)25/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1
InChIKeyWETDZGATNOLJMJ-BHIFYINESA-N
MW434.49 g/mol
LogP4.60
Rot. Bonds4

About (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27835655) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27835655
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C24H19FN2O3S/c1-31-17-13-11-15(12-14-17)21-20-22(30-27(21)16-7-3-2-4-8-16)24(29)26(23(20)28)19-10-6-5-9-18(19)25/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1
InChIKeyWETDZGATNOLJMJ-BHIFYINESA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[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

(3R,3aR,6aS)-3-(4-methylsulfanylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7165496
(3S,3aR,6aS)-3-(4-methylsulfanylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1073075
(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177857
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6561196
(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816641
(3S,3aR,6aR)-5-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98704073
[4-[(3R,3aS,6aS)-5-(2-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6586271
(3S,3aS,6aS)-3-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51577731
(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896947
methyl 4-[(3S,3aR,6aR)-3-(4-methylsulfanylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 98390416
(3R,3aR,6aR)-3-(4-methylsulfanylphenyl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360754
(3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2021002

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27835655) is (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CSc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1.
What is the InChIKey of (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WETDZGATNOLJMJ-BHIFYINESA-N. The full InChI is InChI=1S/C24H19FN2O3S/c1-31-17-13-11-15(12-14-17)21-20-22(30-27(21)16-7-3-2-4-8-16)24(29)26(23(20)28)19-10-6-5-9-18(19)25/h2-14,20-22H,1H3/t20-,21+,22-/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 434.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27835655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).