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

C17H11BrFN7O2 — CID 91002802

IUPAC4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol
SMILESOc1ccc(Br)cc1C/N=N/c1nc2nonc2nc1Nc1ccc(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/h1-7,27H,8H2,(H,21,22,25)/b24-20+
InChIKeyIQSDEDCDFVJJDY-HIXSDJFHSA-N
MW444.22 g/mol
LogP4.65
Rot. Bonds5

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

4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol (PubChem CID 91002802) 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]diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol
PubChem CID91002802
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]diazenyl]methyl]phenol
SMILESOc1ccc(Br)cc1C/N=N/c1nc2nonc2nc1Nc1ccc(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/h1-7,27H,8H2,(H,21,22,25)/b24-20+
InChIKeyIQSDEDCDFVJJDY-HIXSDJFHSA-N
XLogP4.65
TPSA121.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.22
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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]diazenyl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol (CID 91002802) is 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol is Oc1ccc(Br)cc1C/N=N/c1nc2nonc2nc1Nc1ccc(F)cc1.
What is the InChIKey of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
The InChIKey is IQSDEDCDFVJJDY-HIXSDJFHSA-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/h1-7,27H,8H2,(H,21,22,25)/b24-20+.
What are the key properties of 4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
4-bromo-2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol has a molecular weight of 444.22 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 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]diazenyl]methyl]phenol is sourced from PubChem (CID 91002802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).