6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one

C18H19FIN3O5 — CID 126592413

IUPAC6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
SMILESC[C@@H](CO)ONC(O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
InChIInChI=1S/C18H19FIN3O5/c1-9(8-24)28-22-17(25)14-15-11(5-6-27-15)18(26)23(2)16(14)21-13-4-3-10(20)7-12(13)19/h3-7,9,17,21-22,24-25H,8H2,1-2H3/t9-,17?/m0/s1
InChIKeyBRUVTMUMIWFTKP-WFVOFKTRSA-N
MW503.27 g/mol
LogP2.51
Rot. Bonds7

About 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one

6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one (PubChem CID 126592413) has the molecular formula C18H19FIN3O5 and a molecular weight of 503.27 g/mol. Its IUPAC name is 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
PubChem CID126592413
Molecular FormulaC18H19FIN3O5
Molecular Weight503.27 g/mol
Exact Mass503.04
IUPAC Name6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
SMILESC[C@@H](CO)ONC(O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12
InChIInChI=1S/C18H19FIN3O5/c1-9(8-24)28-22-17(25)14-15-11(5-6-27-15)18(26)23(2)16(14)21-13-4-3-10(20)7-12(13)19/h3-7,9,17,21-22,24-25H,8H2,1-2H3/t9-,17?/m0/s1
InChIKeyBRUVTMUMIWFTKP-WFVOFKTRSA-N
XLogP2.51
TPSA108.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.27
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
CID 126592353
6-(2-fluoro-4-iodoanilino)-N-(2-methoxyethoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 86712551
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
CID 126592379
6-(2-fluoro-4-methylanilino)-N-(2-hydroxybutoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123636689
6-(2-fluoro-4-iodoanilino)-2,5-dimethyl-4-oxofuro[3,2-c]pyridine-7-carboxylate
CID 140595554
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
6-(2-fluoro-4-iodoanilino)-5-(furan-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25109796
2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 177289268
3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione
CID 25072442

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
The IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one (CID 126592413) is 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one.
What is the SMILES notation for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
The canonical SMILES for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one is C[C@@H](CO)ONC(O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)c2ccoc12.
What is the InChIKey of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
The InChIKey is BRUVTMUMIWFTKP-WFVOFKTRSA-N. The full InChI is InChI=1S/C18H19FIN3O5/c1-9(8-24)28-22-17(25)14-15-11(5-6-27-15)18(26)23(2)16(14)21-13-4-3-10(20)7-12(13)19/h3-7,9,17,21-22,24-25H,8H2,1-2H3/t9-,17?/m0/s1.
What are the key properties of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one has a molecular weight of 503.27 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 126592413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).