(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione

C23H21FN4O5 — CID 58053749

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione (PubChem CID 58053749) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione
• PubChem CID: 58053749
• Molecular Formula: C23H21FN4O5
• Molecular Weight: 452.44 g/mol
• Exact Mass: 452.15
• IUPAC Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@]1(C3=CC(c4ccccc4)N(C)O3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C23H21FN4O5/c1-27-15(13-6-4-3-5-7-13)10-17(33-27)23(21(30)25-22(31)26-23)12-28-11-14-8-9-16(32-2)19(24)18(14)20(28)29/h3-10,15H,11-12H2,1-2H3,(H2,25,26,30,31)/t15?,23-/m1/s1
• InChIKey: OQMJTPKLRPPWPQ-RYDFDWSBSA-N
• XLogP: 1.87
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.44
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione (CID 58053749) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@]1(C3=CC(c4ccccc4)N(C)O3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione?

The InChIKey is OQMJTPKLRPPWPQ-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-27-15(13-6-4-3-5-7-13)10-17(33-27)23(21(30)25-22(31)26-23)12-28-11-14-8-9-16(32-2)19(24)18(14)20(28)29/h3-10,15H,11-12H2,1-2H3,(H2,25,26,30,31)/t15?,23-/m1/s1.

What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione?

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione has a molecular weight of 452.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-methyl-3-phenyl-3H-1,2-oxazol-5-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 58053749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).