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

C19H15FN2O5 — CID 27806646

IUPAC(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]23)cc1OC
InChIInChI=1S/C19H15FN2O5/c1-25-13-8-7-10(9-14(13)26-2)16-15-17(27-21-16)19(24)22(18(15)23)12-6-4-3-5-11(12)20/h3-9,15,17H,1-2H3/t15-,17-/m1/s1
InChIKeyGRVYDKKIBNQDHN-NVXWUHKLSA-N
MW370.34 g/mol
LogP2.14
Rot. Bonds4

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

(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27806646) has the molecular formula C19H15FN2O5 and a molecular weight of 370.34 g/mol. Its IUPAC name is (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27806646
Molecular FormulaC19H15FN2O5
Molecular Weight370.34 g/mol
Exact Mass370.10
IUPAC Name(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(C2=NO[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]23)cc1OC
InChIInChI=1S/C19H15FN2O5/c1-25-13-8-7-10(9-14(13)26-2)16-15-17(27-21-16)19(24)22(18(15)23)12-6-4-3-5-11(12)20/h3-9,15,17H,1-2H3/t15-,17-/m1/s1
InChIKeyGRVYDKKIBNQDHN-NVXWUHKLSA-N
XLogP2.14
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27806646) is (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(C2=NO[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]23)cc1OC.
What is the InChIKey of (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GRVYDKKIBNQDHN-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H15FN2O5/c1-25-13-8-7-10(9-14(13)26-2)16-15-17(27-21-16)19(24)22(18(15)23)12-6-4-3-5-11(12)20/h3-9,15,17H,1-2H3/t15-,17-/m1/s1.
What are the key properties of (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 370.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27806646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).