4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol

C17H11BrFN7O2 — CID 3099223

IUPAC4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1C=NNc1nc2nonc2nc1Nc1ccc(F)cc1
InChIInChI=1S/C17H11BrFN7O2/c18-10-1-6-13(27)9(7-10)8-20-24-15-14(21-12-4-2-11(19)3-5-12)22-16-17(23-15)26-28-25-16/h1-8,27H,(H,21,22,25)(H,23,24,26)
InChIKeySMCFQTVNEJDGNI-UHFFFAOYSA-N
MW444.22 g/mol
LogP3.81
Rot. Bonds5

About 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol (PubChem CID 3099223) has the molecular formula C17H11BrFN7O2 and a molecular weight of 444.22 g/mol. Its IUPAC name is 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
PubChem CID3099223
Molecular FormulaC17H11BrFN7O2
Molecular Weight444.22 g/mol
Exact Mass443.01
IUPAC Name4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1C=NNc1nc2nonc2nc1Nc1ccc(F)cc1
InChIInChI=1S/C17H11BrFN7O2/c18-10-1-6-13(27)9(7-10)8-20-24-15-14(21-12-4-2-11(19)3-5-12)22-16-17(23-15)26-28-25-16/h1-8,27H,(H,21,22,25)(H,23,24,26)
InChIKeySMCFQTVNEJDGNI-UHFFFAOYSA-N
XLogP3.81
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol (CID 3099223) is 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol is Oc1ccc(Br)cc1C=NNc1nc2nonc2nc1Nc1ccc(F)cc1.
What is the InChIKey of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The InChIKey is SMCFQTVNEJDGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN7O2/c18-10-1-6-13(27)9(7-10)8-20-24-15-14(21-12-4-2-11(19)3-5-12)22-16-17(23-15)26-28-25-16/h1-8,27H,(H,21,22,25)(H,23,24,26).
What are the key properties of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol has a molecular weight of 444.22 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3099223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).