6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one

C18H20FIN4O5 — CID 126592633

IUPAC6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one
SMILESCc1nc2c(=O)n(C)c(Nc3ccc(I)cc3F)c(COCNOCCO)c2o1
InChIInChI=1S/C18H20FIN4O5/c1-10-22-15-16(29-10)12(8-27-9-21-28-6-5-25)17(24(2)18(15)26)23-14-4-3-11(20)7-13(14)19/h3-4,7,21,23,25H,5-6,8-9H2,1-2H3
InChIKeyZSAKYDQBOWIMMC-UHFFFAOYSA-N
MW518.28 g/mol
LogP2.31
Rot. Bonds9

About 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one

6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one (PubChem CID 126592633) has the molecular formula C18H20FIN4O5 and a molecular weight of 518.28 g/mol. Its IUPAC name is 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one
PubChem CID126592633
Molecular FormulaC18H20FIN4O5
Molecular Weight518.28 g/mol
Exact Mass518.05
IUPAC Name6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one
SMILESCc1nc2c(=O)n(C)c(Nc3ccc(I)cc3F)c(COCNOCCO)c2o1
InChIInChI=1S/C18H20FIN4O5/c1-10-22-15-16(29-10)12(8-27-9-21-28-6-5-25)17(24(2)18(15)26)23-14-4-3-11(20)7-13(14)19/h3-4,7,21,23,25H,5-6,8-9H2,1-2H3
InChIKeyZSAKYDQBOWIMMC-UHFFFAOYSA-N
XLogP2.31
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethoxyamino)methyl]-5-methyl-[1,3]thiazolo[4,5-c]pyridin-4-one
CID 126592379
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
6-(2-fluoro-4-iodoanilino)-2,5-dimethyl-4-oxofuro[3,2-c]pyridine-7-carboxylate
CID 140595554
6-(2-fluoro-4-iodoanilino)-N-(2-methoxyethoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 86712551
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
N-(2-ethenoxyethoxy)-6-(2-fluoro-4-iodoanilino)-3,5-dimethyl-4-oxo-[1,2]oxazolo[4,5-c]pyridine-7-carboxamide
CID 87427349
1-[5-(2-fluoro-4-iodoanilino)-4-[2-(2-hydroxyethoxyamino)cyclopropyl]-1,3-dimethylpyrrol-2-yl]ethanone
CID 143666929
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565
2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
CID 89307323
2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-2,3-dihydropyridine-3-carboxamide
CID 154553691

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one?
The IUPAC name of 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one (CID 126592633) is 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one is Cc1nc2c(=O)n(C)c(Nc3ccc(I)cc3F)c(COCNOCCO)c2o1.
What is the InChIKey of 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one?
The InChIKey is ZSAKYDQBOWIMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FIN4O5/c1-10-22-15-16(29-10)12(8-27-9-21-28-6-5-25)17(24(2)18(15)26)23-14-4-3-11(20)7-13(14)19/h3-4,7,21,23,25H,5-6,8-9H2,1-2H3.
What are the key properties of 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one?
6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one has a molecular weight of 518.28 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-iodoanilino)-7-[(2-hydroxyethoxyamino)methoxymethyl]-2,5-dimethyl-[1,3]oxazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 126592633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).