3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H15FN2O3 — CID 2876424

IUPAC3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3
InChIKeyHDXDKJAOYLZXJX-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.30
Rot. Bonds2

About 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2876424) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2876424
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3
InChIKeyHDXDKJAOYLZXJX-UHFFFAOYSA-N
XLogP2.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.30
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 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2876424) is 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN1OC2C(=O)N(c3ccccc3)C(=O)C2C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HDXDKJAOYLZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-20-15(11-7-9-12(19)10-8-11)14-16(24-20)18(23)21(17(14)22)13-5-3-2-4-6-13/h2-10,14-16H,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 326.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2876424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).