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

C23H17FN2O5 — CID 98360999

IUPAC(3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(O)c2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H17FN2O5/c24-14-7-9-15(10-8-14)25-22(29)19-20(13-6-11-17(27)18(28)12-13)26(31-21(19)23(25)30)16-4-2-1-3-5-16/h1-12,19-21,27-28H/t19-,20-,21-/m0/s1
InChIKeyZYLNGPQLLWQJDG-ACRUOGEOSA-N
MW420.40 g/mol
LogP3.29
Rot. Bonds3

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

(3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360999) has the molecular formula C23H17FN2O5 and a molecular weight of 420.40 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98360999
Molecular FormulaC23H17FN2O5
Molecular Weight420.40 g/mol
Exact Mass420.11
IUPAC Name(3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(O)c2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H17FN2O5/c24-14-7-9-15(10-8-14)25-22(29)19-20(13-6-11-17(27)18(28)12-13)26(31-21(19)23(25)30)16-4-2-1-3-5-16/h1-12,19-21,27-28H/t19-,20-,21-/m0/s1
InChIKeyZYLNGPQLLWQJDG-ACRUOGEOSA-N
XLogP3.29
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528535
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986938
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3576414
(3S,3aR,6aR)-3-(3,4-dihydroxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528735
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347010
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42044640
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100864033
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6561191
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360999) is (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccc(O)c(O)c2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZYLNGPQLLWQJDG-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H17FN2O5/c24-14-7-9-15(10-8-14)25-22(29)19-20(13-6-11-17(27)18(28)12-13)26(31-21(19)23(25)30)16-4-2-1-3-5-16/h1-12,19-21,27-28H/t19-,20-,21-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 420.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(3,4-dihydroxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).