5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one

C16H18FN5O2 — CID 146198829

IUPAC5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)c(F)c1
InChIInChI=1S/C16H18FN5O2/c1-2-3-4-5-6-10-7-8-12(11(17)9-10)18-15-16(23)20-14-13(19-15)21-24-22-14/h7-9H,2-6H2,1H3,(H,18,19,21)(H,20,22,23)
InChIKeyAEOPEEGNVQJLIZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.31
Rot. Bonds7

About 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one

5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (PubChem CID 146198829) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
PubChem CID146198829
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)c(F)c1
InChIInChI=1S/C16H18FN5O2/c1-2-3-4-5-6-10-7-8-12(11(17)9-10)18-15-16(23)20-14-13(19-15)21-24-22-14/h7-9H,2-6H2,1H3,(H,18,19,21)(H,20,22,23)
InChIKeyAEOPEEGNVQJLIZ-UHFFFAOYSA-N
XLogP3.31
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The IUPAC name of 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (CID 146198829) is 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.
What is the SMILES notation for 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The canonical SMILES for 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is CCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The InChIKey is AEOPEEGNVQJLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-2-3-4-5-6-10-7-8-12(11(17)9-10)18-15-16(23)20-14-13(19-15)21-24-22-14/h7-9H,2-6H2,1H3,(H,18,19,21)(H,20,22,23).
What are the key properties of 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one has a molecular weight of 331.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is sourced from PubChem (CID 146198829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).