6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide

C18H18F2IN3O4 — CID 42606321

About 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide

6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide (PubChem CID 42606321) has the molecular formula C18H18F2IN3O4 and a molecular weight of 505.26 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
• PubChem CID: 42606321
• Molecular Formula: C18H18F2IN3O4
• Molecular Weight: 505.26 g/mol
• Exact Mass: 505.03
• IUPAC Name: 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
• SMILES: O=C(NOCCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2
• InChI: InChI=1S/C18H18F2IN3O4/c19-11-9-10(21)4-5-12(11)22-16-14(17(26)23-28-8-2-7-25)13-3-1-6-24(13)18(27)15(16)20/h4-5,9,22,25H,1-3,6-8H2,(H,23,26)
• InChIKey: RBYIURLPUPZLAC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 92.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.26
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

The IUPAC name of 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide (CID 42606321) is 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide.

What is the SMILES notation for 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

The canonical SMILES for 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide is O=C(NOCCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2.

What is the InChIKey of 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

The InChIKey is RBYIURLPUPZLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2IN3O4/c19-11-9-10(21)4-5-12(11)22-16-14(17(26)23-28-8-2-7-25)13-3-1-6-24(13)18(27)15(16)20/h4-5,9,22,25H,1-3,6-8H2,(H,23,26).

What are the key properties of 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide?

6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide has a molecular weight of 505.26 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide is sourced from PubChem (CID 42606321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).