(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

C23H14BrCl2FN2O3 — CID 98360680

IUPAC(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
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(Br)c2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14BrCl2FN2O3/c24-17-8-12(6-7-18(17)27)20-19-21(32-29(20)15-4-2-1-3-5-15)23(31)28(22(19)30)16-10-13(25)9-14(26)11-16/h1-11,19-21H/t19-,20-,21-/m0/s1
InChIKeyCWSHZTDTVXGPNQ-ACRUOGEOSA-N
MW536.18 g/mol
LogP5.95
Rot. Bonds3

About (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

(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 (PubChem CID 98360680) has the molecular formula C23H14BrCl2FN2O3 and a molecular weight of 536.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98360680
Molecular FormulaC23H14BrCl2FN2O3
Molecular Weight536.18 g/mol
Exact Mass533.95
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(Br)c2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H14BrCl2FN2O3/c24-17-8-12(6-7-18(17)27)20-19-21(32-29(20)15-4-2-1-3-5-15)23(31)28(22(19)30)16-10-13(25)9-14(26)11-16/h1-11,19-21H/t19-,20-,21-/m0/s1
InChIKeyCWSHZTDTVXGPNQ-ACRUOGEOSA-N
XLogP5.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.18
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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
(3R,3aR,6aS)-5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172326
5-(3,5-dichlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3509247
(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
(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
3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3575961
3-(2,4-dichlorophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4294644
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(Br)c2)C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is CWSHZTDTVXGPNQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H14BrCl2FN2O3/c24-17-8-12(6-7-18(17)27)20-19-21(32-29(20)15-4-2-1-3-5-15)23(31)28(22(19)30)16-10-13(25)9-14(26)11-16/h1-11,19-21H/t19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.18 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98360680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).