6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide

C17H15FIN3O4 — CID 44545707

IUPAC6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
SMILESO=C1NCc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)cc21
InChIInChI=1S/C17H15FIN3O4/c18-13-6-10(19)1-2-14(13)21-15-7-11-9(8-20-16(11)24)5-12(15)17(25)22-26-4-3-23/h1-2,5-7,21,23H,3-4,8H2,(H,20,24)(H,22,25)
InChIKeyDZRWYLSCZMVOSS-UHFFFAOYSA-N
MW471.23 g/mol
LogP2.07
Rot. Bonds6

About 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide

6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide (PubChem CID 44545707) has the molecular formula C17H15FIN3O4 and a molecular weight of 471.23 g/mol. Its IUPAC name is 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
PubChem CID44545707
Molecular FormulaC17H15FIN3O4
Molecular Weight471.23 g/mol
Exact Mass471.01
IUPAC Name6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide
SMILESO=C1NCc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)cc21
InChIInChI=1S/C17H15FIN3O4/c18-13-6-10(19)1-2-14(13)21-15-7-11-9(8-20-16(11)24)5-12(15)17(25)22-26-4-3-23/h1-2,5-7,21,23H,3-4,8H2,(H,20,24)(H,22,25)
InChIKeyDZRWYLSCZMVOSS-UHFFFAOYSA-N
XLogP2.07
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.23
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide (CID 44545707) is 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide is O=C1NCc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)cc21.
What is the InChIKey of 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide?
The InChIKey is DZRWYLSCZMVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FIN3O4/c18-13-6-10(19)1-2-14(13)21-15-7-11-9(8-20-16(11)24)5-12(15)17(25)22-26-4-3-23/h1-2,5-7,21,23H,3-4,8H2,(H,20,24)(H,22,25).
What are the key properties of 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide?
6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide has a molecular weight of 471.23 g/mol, XLogP of 2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-oxo-2,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 44545707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).