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

C17H11FN2O3 — CID 7707902

IUPAC(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-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)N1c1ccccc1
InChIInChI=1S/C17H11FN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h1-9,13,15H/t13-,15+/m1/s1
InChIKeyTXTYMVHAWKAUOX-HIFRSBDPSA-N
MW310.28 g/mol
LogP2.12
Rot. Bonds2

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

(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7707902) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7707902
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-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)N1c1ccccc1
InChIInChI=1S/C17H11FN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h1-9,13,15H/t13-,15+/m1/s1
InChIKeyTXTYMVHAWKAUOX-HIFRSBDPSA-N
XLogP2.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.12
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)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7707902) is (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-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)N1c1ccccc1.
What is the InChIKey of (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is TXTYMVHAWKAUOX-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-11-8-6-10(7-9-11)14-13-15(23-19-14)17(22)20(16(13)21)12-4-2-1-3-5-12/h1-9,13,15H/t13-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 310.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).