4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine

C17H16FN3O3S — CID 164609255

IUPAC4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine
SMILESCOc1cnc(-c2ccc(COC3CC(N=C=S)C3)[n+]([O-])c2)cc1F
InChIInChI=1S/C17H16FN3O3S/c1-23-17-7-19-16(6-15(17)18)11-2-3-13(21(22)8-11)9-24-14-4-12(5-14)20-10-25/h2-3,6-8,12,14H,4-5,9H2,1H3
InChIKeyOAFOBQKTMJLVLD-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.68
Rot. Bonds6

About 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine

4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine (PubChem CID 164609255) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine.

Molecular Properties

Compound Name4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine
PubChem CID164609255
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine
SMILESCOc1cnc(-c2ccc(COC3CC(N=C=S)C3)[n+]([O-])c2)cc1F
InChIInChI=1S/C17H16FN3O3S/c1-23-17-7-19-16(6-15(17)18)11-2-3-13(21(22)8-11)9-24-14-4-12(5-14)20-10-25/h2-3,6-8,12,14H,4-5,9H2,1H3
InChIKeyOAFOBQKTMJLVLD-UHFFFAOYSA-N
XLogP2.68
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine with MolForge

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Related Compounds

Pilavapadin
CID 118419773
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
2-(2-Fluorophenyl)-5-[(5-methoxy-3-pyridinyl)methyl]pyridine
CID 145981780
US10155760, Example 144
CID 118419975
US10155760, Example 119
CID 118429771
US10155760, Example 65
CID 118429839
US10155760, Example 228
CID 118429881
Naaa-IN-6
CID 118524884
US9963444, Example 41
CID 118524890
US10689357, Example 42
CID 146236582

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine?
The IUPAC name of 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine (CID 164609255) is 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine.
What is the SMILES notation for 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine?
The canonical SMILES for 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine is COc1cnc(-c2ccc(COC3CC(N=C=S)C3)[n+]([O-])c2)cc1F.
What is the InChIKey of 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine?
The InChIKey is OAFOBQKTMJLVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-23-17-7-19-16(6-15(17)18)11-2-3-13(21(22)8-11)9-24-14-4-12(5-14)20-10-25/h2-3,6-8,12,14H,4-5,9H2,1H3.
What are the key properties of 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine?
4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine has a molecular weight of 361.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine is sourced from PubChem (CID 164609255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).