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

C18H13FN2O3 — CID 665198

IUPAC(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-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)cc1
InChIInChI=1S/C18H13FN2O3/c1-10-2-8-13(9-3-10)21-17(22)14-15(20-24-16(14)18(21)23)11-4-6-12(19)7-5-11/h2-9,14,16H,1H3/t14-,16+/m1/s1
InChIKeyXIDKLXTXDWKNPW-ZBFHGGJFSA-N
MW324.31 g/mol
LogP2.43
Rot. Bonds2

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

(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 665198) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID665198
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-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)cc1
InChIInChI=1S/C18H13FN2O3/c1-10-2-8-13(9-3-10)21-17(22)14-15(20-24-16(14)18(21)23)11-4-6-12(19)7-5-11/h2-9,14,16H,1H3/t14-,16+/m1/s1
InChIKeyXIDKLXTXDWKNPW-ZBFHGGJFSA-N
XLogP2.43
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.43
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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 665198) is (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-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)cc1.
What is the InChIKey of (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XIDKLXTXDWKNPW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H13FN2O3/c1-10-2-8-13(9-3-10)21-17(22)14-15(20-24-16(14)18(21)23)11-4-6-12(19)7-5-11/h2-9,14,16H,1H3/t14-,16+/m1/s1.
What are the key properties of (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 324.31 g/mol, XLogP of 2.43, 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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 665198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).