3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide

C16H14F2IN3O4 — CID 42606558

IUPAC3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
SMILESO=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CC2
InChIInChI=1S/C16H14F2IN3O4/c17-9-7-8(19)1-2-10(9)20-14-12(15(24)21-26-6-5-23)11-3-4-22(11)16(25)13(14)18/h1-2,7,20,23H,3-6H2,(H,21,24)
InChIKeyMLUKRVVIFDZLBN-UHFFFAOYSA-N
MW477.21 g/mol
LogP1.68
Rot. Bonds6

About 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide

3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide (PubChem CID 42606558) has the molecular formula C16H14F2IN3O4 and a molecular weight of 477.21 g/mol. Its IUPAC name is 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
PubChem CID42606558
Molecular FormulaC16H14F2IN3O4
Molecular Weight477.21 g/mol
Exact Mass477.00
IUPAC Name3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
SMILESO=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CC2
InChIInChI=1S/C16H14F2IN3O4/c17-9-7-8(19)1-2-10(9)20-14-12(15(24)21-26-6-5-23)11-3-4-22(11)16(25)13(14)18/h1-2,7,20,23H,3-6H2,(H,21,24)
InChIKeyMLUKRVVIFDZLBN-UHFFFAOYSA-N
XLogP1.68
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.21
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

6-fluoro-7-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 42606321
5-(1,3-dioxolan-2-yl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 59348028
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
6-chloro-7-(2-fluoro-4-methylanilino)-N-(3-hydroxypropoxy)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
CID 143806439
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(Z)-N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]benzamide
CID 23132344
5-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 11592297
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(E)-N-(2-hydroxyethoxy)-C-(2-hydroxyethyl)carbonimidoyl]benzamide
CID 11376705
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[1-(2-hydroxyethoxyamino)-3-morpholin-4-ylprop-1-enyl]benzamide
CID 91181689
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44603081
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethoxy)ethyliminomethyl]benzamide
CID 11273055

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide?
The IUPAC name of 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide (CID 42606558) is 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide.
What is the SMILES notation for 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide?
The canonical SMILES for 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide is O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CC2.
What is the InChIKey of 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide?
The InChIKey is MLUKRVVIFDZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2IN3O4/c17-9-7-8(19)1-2-10(9)20-14-12(15(24)21-26-6-5-23)11-3-4-22(11)16(25)13(14)18/h1-2,7,20,23H,3-6H2,(H,21,24).
What are the key properties of 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide?
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide has a molecular weight of 477.21 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide is sourced from PubChem (CID 42606558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).