(5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C20H12F2IN3O3 — CID 159064002

About (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 159064002) has the molecular formula C20H12F2IN3O3 and a molecular weight of 507.23 g/mol. Its IUPAC name is (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 159064002
• Molecular Formula: C20H12F2IN3O3
• Molecular Weight: 507.23 g/mol
• Exact Mass: 506.99
• IUPAC Name: (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)[C@](C#Cc2ccc(I)cc2F)(CN2Cc3ccc(F)cc3C2=O)N1
• InChI: InChI=1S/C20H12F2IN3O3/c21-13-3-1-12-9-26(17(27)15(12)7-13)10-20(18(28)24-19(29)25-20)6-5-11-2-4-14(23)8-16(11)22/h1-4,7-8H,9-10H2,(H2,24,25,28,29)/t20-/m0/s1
• InChIKey: JYVCDUZLCIOJOT-FQEVSTJZSA-N
• XLogP: 2.16
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.23
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 159064002) is (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@](C#Cc2ccc(I)cc2F)(CN2Cc3ccc(F)cc3C2=O)N1.

What is the InChIKey of (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is JYVCDUZLCIOJOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H12F2IN3O3/c21-13-3-1-12-9-26(17(27)15(12)7-13)10-20(18(28)24-19(29)25-20)6-5-11-2-4-14(23)8-16(11)22/h1-4,7-8H,9-10H2,(H2,24,25,28,29)/t20-/m0/s1.

What are the key properties of (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 507.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-(2-fluoro-4-iodophenyl)ethynyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159064002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).