(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H12BrFN2O3 — CID 92542605

IUPAC(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)c(Br)c1
InChIInChI=1S/C18H12BrFN2O3/c1-9-2-7-13(12(19)8-9)22-17(23)14-15(21-25-16(14)18(22)24)10-3-5-11(20)6-4-10/h2-8,14,16H,1H3/t14-,16-/m0/s1
InChIKeyJFBRZAOPWSNAJU-HOCLYGCPSA-N
MW403.21 g/mol
LogP3.19
Rot. Bonds2

About (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 92542605) has the molecular formula C18H12BrFN2O3 and a molecular weight of 403.21 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID92542605
Molecular FormulaC18H12BrFN2O3
Molecular Weight403.21 g/mol
Exact Mass402.00
IUPAC Name(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)c(Br)c1
InChIInChI=1S/C18H12BrFN2O3/c1-9-2-7-13(12(19)8-9)22-17(23)14-15(21-25-16(14)18(22)24)10-3-5-11(20)6-4-10/h2-8,14,16H,1H3/t14-,16-/m0/s1
InChIKeyJFBRZAOPWSNAJU-HOCLYGCPSA-N
XLogP3.19
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 92542605) is (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)c(Br)c1.
What is the InChIKey of (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JFBRZAOPWSNAJU-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H12BrFN2O3/c1-9-2-7-13(12(19)8-9)22-17(23)14-15(21-25-16(14)18(22)24)10-3-5-11(20)6-4-10/h2-8,14,16H,1H3/t14-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 403.21 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 92542605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).