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

C19H21FIN3O5 — CID 126592353

IUPAC6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
SMILESCn1c(Nc2ccc(I)cc2F)c(C(O)NOC(C)(C)CO)c2occc2c1=O
InChIInChI=1S/C19H21FIN3O5/c1-19(2,9-25)29-23-17(26)14-15-11(6-7-28-15)18(27)24(3)16(14)22-13-5-4-10(21)8-12(13)20/h4-8,17,22-23,25-26H,9H2,1-3H3
InChIKeyCDYILLBBEWOVLV-UHFFFAOYSA-N
MW517.30 g/mol
LogP2.90
Rot. Bonds7

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

6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one (PubChem CID 126592353) has the molecular formula C19H21FIN3O5 and a molecular weight of 517.30 g/mol. Its IUPAC name is 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
PubChem CID126592353
Molecular FormulaC19H21FIN3O5
Molecular Weight517.30 g/mol
Exact Mass517.05
IUPAC Name6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
SMILESCn1c(Nc2ccc(I)cc2F)c(C(O)NOC(C)(C)CO)c2occc2c1=O
InChIInChI=1S/C19H21FIN3O5/c1-19(2,9-25)29-23-17(26)14-15-11(6-7-28-15)18(27)24(3)16(14)22-13-5-4-10(21)8-12(13)20/h4-8,17,22-23,25-26H,9H2,1-3H3
InChIKeyCDYILLBBEWOVLV-UHFFFAOYSA-N
XLogP2.90
TPSA108.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.30
LogP ≤ 52.90
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-[[(2S)-1-hydroxypropan-2-yl]oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one
CID 126592413
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-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 162601475
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
6-(2-fluoro-4-iodoanilino)-5-(furan-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25109796
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
The IUPAC name of 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) is 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-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-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
The canonical SMILES for 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one is Cn1c(Nc2ccc(I)cc2F)c(C(O)NOC(C)(C)CO)c2occc2c1=O.
What is the InChIKey of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
The InChIKey is CDYILLBBEWOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FIN3O5/c1-19(2,9-25)29-23-17(26)14-15-11(6-7-28-15)18(27)24(3)16(14)22-13-5-4-10(21)8-12(13)20/h4-8,17,22-23,25-26H,9H2,1-3H3.
What are the key properties of 6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one?
6-(2-fluoro-4-iodoanilino)-7-[hydroxy-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one has a molecular weight of 517.30 g/mol, XLogP of 2.90, 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-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]methyl]-5-methylfuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 126592353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).