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

C17H10BrFN2O3 — CID 11909255

IUPAC(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H10BrFN2O3/c18-10-3-7-12(8-4-10)21-16(22)13-14(20-24-15(13)17(21)23)9-1-5-11(19)6-2-9/h1-8,13,15H/t13-,15+/m1/s1
InChIKeyPDXVZOZPMHGWND-HIFRSBDPSA-N
MW389.18 g/mol
LogP2.88
Rot. Bonds2

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

(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11909255) has the molecular formula C17H10BrFN2O3 and a molecular weight of 389.18 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11909255
Molecular FormulaC17H10BrFN2O3
Molecular Weight389.18 g/mol
Exact Mass387.99
IUPAC Name(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H10BrFN2O3/c18-10-3-7-12(8-4-10)21-16(22)13-14(20-24-15(13)17(21)23)9-1-5-11(19)6-2-9/h1-8,13,15H/t13-,15+/m1/s1
InChIKeyPDXVZOZPMHGWND-HIFRSBDPSA-N
XLogP2.88
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 52.88
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 (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11909255) is (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PDXVZOZPMHGWND-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H10BrFN2O3/c18-10-3-7-12(8-4-10)21-16(22)13-14(20-24-15(13)17(21)23)9-1-5-11(19)6-2-9/h1-8,13,15H/t13-,15+/m1/s1.
What are the key properties of (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 389.18 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11909255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).