N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide

C18H17FIN3O5 — CID 45107546

About N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide

N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide (PubChem CID 45107546) has the molecular formula C18H17FIN3O5 and a molecular weight of 501.25 g/mol. Its IUPAC name is N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
• PubChem CID: 45107546
• Molecular Formula: C18H17FIN3O5
• Molecular Weight: 501.25 g/mol
• Exact Mass: 501.02
• IUPAC Name: N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
• SMILES: O=C1NCc2cc(C(=O)NOC[C@H](O)CO)c(Nc3ccc(I)cc3F)cc21
• InChI: InChI=1S/C18H17FIN3O5/c19-14-4-10(20)1-2-15(14)22-16-5-12-9(6-21-17(12)26)3-13(16)18(27)23-28-8-11(25)7-24/h1-5,11,22,24-25H,6-8H2,(H,21,26)(H,23,27)/t11-/m1/s1
• InChIKey: VQFHJDPAZUPGBD-LLVKDONJSA-N
• XLogP: 1.43
• TPSA: 119.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.25
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide?

The IUPAC name of N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide (CID 45107546) is N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide.

What is the SMILES notation for N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide?

The canonical SMILES for N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide is O=C1NCc2cc(C(=O)NOC[C@H](O)CO)c(Nc3ccc(I)cc3F)cc21.

What is the InChIKey of N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide?

The InChIKey is VQFHJDPAZUPGBD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17FIN3O5/c19-14-4-10(20)1-2-15(14)22-16-5-12-9(6-21-17(12)26)3-13(16)18(27)23-28-8-11(25)7-24/h1-5,11,22,24-25H,6-8H2,(H,21,26)(H,23,27)/t11-/m1/s1.

What are the key properties of N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide?

N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide has a molecular weight of 501.25 g/mol, XLogP of 1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 45107546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).