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

C19H13FN2O4 — CID 7056180

IUPAC(3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C19H13FN2O4/c1-10-2-4-11(5-3-10)16(23)15-14-17(26-21-15)19(25)22(18(14)24)13-8-6-12(20)7-9-13/h2-9,14,17H,1H3/t14-,17-/m0/s1
InChIKeyXKUKRFJMBGKQEU-YOEHRIQHSA-N
MW352.32 g/mol
LogP2.26
Rot. Bonds3

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

(3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7056180) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7056180
Molecular FormulaC19H13FN2O4
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name(3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C19H13FN2O4/c1-10-2-4-11(5-3-10)16(23)15-14-17(26-21-15)19(25)22(18(14)24)13-8-6-12(20)7-9-13/h2-9,14,17H,1H3/t14-,17-/m0/s1
InChIKeyXKUKRFJMBGKQEU-YOEHRIQHSA-N
XLogP2.26
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7056180) is (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XKUKRFJMBGKQEU-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H13FN2O4/c1-10-2-4-11(5-3-10)16(23)15-14-17(26-21-15)19(25)22(18(14)24)13-8-6-12(20)7-9-13/h2-9,14,17H,1H3/t14-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 352.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7056180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).