(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19BrN2O4 — CID 98457001

IUPAC(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESC[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1O
InChIInChI=1S/C24H19BrN2O4/c1-24-20(18-9-5-6-10-19(18)28)27(17-7-3-2-4-8-17)31-21(24)22(29)26(23(24)30)16-13-11-15(25)12-14-16/h2-14,20-21,28H,1H3/t20-,21-,24+/m0/s1
InChIKeyFWLYOJOWJGWTGG-AWRGLXIESA-N
MW479.33 g/mol
LogP4.60
Rot. Bonds3

About (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98457001) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98457001
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESC[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1O
InChIInChI=1S/C24H19BrN2O4/c1-24-20(18-9-5-6-10-19(18)28)27(17-7-3-2-4-8-17)31-21(24)22(29)26(23(24)30)16-13-11-15(25)12-14-16/h2-14,20-21,28H,1H3/t20-,21-,24+/m0/s1
InChIKeyFWLYOJOWJGWTGG-AWRGLXIESA-N
XLogP4.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-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-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4028177
5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3733904
(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
3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3539395
5-(3,5-dichlorophenyl)-3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5171870
(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
3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-5-(2,4,6-trimethylphenyl)-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5058501
(3S,3aR,6aR)-3a-methyl-5-(3-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124756775
(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
3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4550434
(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
(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98345687

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98457001) is (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is C[C@]12C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1O.
What is the InChIKey of (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FWLYOJOWJGWTGG-AWRGLXIESA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-24-20(18-9-5-6-10-19(18)28)27(17-7-3-2-4-8-17)31-21(24)22(29)26(23(24)30)16-13-11-15(25)12-14-16/h2-14,20-21,28H,1H3/t20-,21-,24+/m0/s1.
What are the key properties of (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 479.33 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98457001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).