(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H17BrN2O3 — CID 42100365

IUPAC(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H17BrN2O3/c24-16-13-11-15(12-14-16)20-19-21(29-26(20)18-9-5-2-6-10-18)23(28)25(22(19)27)17-7-3-1-4-8-17/h1-14,19-21H/t19-,20-,21+/m0/s1
InChIKeyAYRFJQUKJWQLHI-PCCBWWKXSA-N
MW449.30 g/mol
LogP4.50
Rot. Bonds3

About (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 42100365) has the molecular formula C23H17BrN2O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID42100365
Molecular FormulaC23H17BrN2O3
Molecular Weight449.30 g/mol
Exact Mass448.04
IUPAC Name(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H17BrN2O3/c24-16-13-11-15(12-14-16)20-19-21(29-26(20)18-9-5-2-6-10-18)23(28)25(22(19)27)17-7-3-1-4-8-17/h1-14,19-21H/t19-,20-,21+/m0/s1
InChIKeyAYRFJQUKJWQLHI-PCCBWWKXSA-N
XLogP4.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-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

(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 41066945
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525441
(3S,3aS,6aS)-3-(4-bromophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40871258
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3R,3aS,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739460
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360487
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845385
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51523632
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3S,3aS,6aS)-3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 41032391

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 42100365) is (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is AYRFJQUKJWQLHI-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H17BrN2O3/c24-16-13-11-15(12-14-16)20-19-21(29-26(20)18-9-5-2-6-10-18)23(28)25(22(19)27)17-7-3-1-4-8-17/h1-14,19-21H/t19-,20-,21+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 449.30 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 42100365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).