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

C23H15BrClFN2O3 — CID 2042962

IUPAC(3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-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(F)c(Br)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H15BrClFN2O3/c24-17-12-13(6-11-18(17)26)20-19-21(31-28(20)16-4-2-1-3-5-16)23(30)27(22(19)29)15-9-7-14(25)8-10-15/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyCPSGHXNMBSAQQG-PCCBWWKXSA-N
MW501.74 g/mol
LogP5.29
Rot. Bonds3

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

(3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2042962) has the molecular formula C23H15BrClFN2O3 and a molecular weight of 501.74 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2042962
Molecular FormulaC23H15BrClFN2O3
Molecular Weight501.74 g/mol
Exact Mass499.99
IUPAC Name(3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-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(F)c(Br)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H15BrClFN2O3/c24-17-12-13(6-11-18(17)26)20-19-21(31-28(20)16-4-2-1-3-5-16)23(30)27(22(19)29)15-9-7-14(25)8-10-15/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyCPSGHXNMBSAQQG-PCCBWWKXSA-N
XLogP5.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-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,3aS,6aS)-3-(3-bromo-4-fluorophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360680
3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5039274
(3R,3aR,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360604
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(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
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3575961
(3R,3aR,6aS)-3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353819
(3R,3aR,6aS)-3-(3-bromo-4-fluorophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360728
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705
(3S,3aR,6aR)-5-(4-chlorophenyl)-3-(3-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51458570
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2042962) is (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-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(F)c(Br)c2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is CPSGHXNMBSAQQG-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H15BrClFN2O3/c24-17-12-13(6-11-18(17)26)20-19-21(31-28(20)16-4-2-1-3-5-16)23(30)27(22(19)29)15-9-7-14(25)8-10-15/h1-12,19-21H/t19-,20-,21+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 501.74 g/mol, XLogP of 5.29, 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-(3-bromo-4-fluorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2042962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).