5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

C18H13BrFN7O2 — CID 91120920

IUPAC5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESCOc1ccc(C/N=N/c2nc3nonc3nc2Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C18H13BrFN7O2/c1-28-14-7-2-10(8-13(14)19)9-21-25-16-15(22-12-5-3-11(20)4-6-12)23-17-18(24-16)27-29-26-17/h2-8H,9H2,1H3,(H,22,23,26)/b25-21+
InChIKeyIAKZMTRXOUZFAM-NJNXFGOHSA-N
MW458.25 g/mol
LogP4.95
Rot. Bonds6

About 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (PubChem CID 91120920) has the molecular formula C18H13BrFN7O2 and a molecular weight of 458.25 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
PubChem CID91120920
Molecular FormulaC18H13BrFN7O2
Molecular Weight458.25 g/mol
Exact Mass457.03
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESCOc1ccc(C/N=N/c2nc3nonc3nc2Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C18H13BrFN7O2/c1-28-14-7-2-10(8-13(14)19)9-21-25-16-15(22-12-5-3-11(20)4-6-12)23-17-18(24-16)27-29-26-17/h2-8H,9H2,1H3,(H,22,23,26)/b25-21+
InChIKeyIAKZMTRXOUZFAM-NJNXFGOHSA-N
XLogP4.95
TPSA110.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (CID 91120920) is 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is COc1ccc(C/N=N/c2nc3nonc3nc2Nc2ccc(F)cc2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The InChIKey is IAKZMTRXOUZFAM-NJNXFGOHSA-N. The full InChI is InChI=1S/C18H13BrFN7O2/c1-28-14-7-2-10(8-13(14)19)9-21-25-16-15(22-12-5-3-11(20)4-6-12)23-17-18(24-16)27-29-26-17/h2-8H,9H2,1H3,(H,22,23,26)/b25-21+.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine has a molecular weight of 458.25 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methyldiazenyl]-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 91120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).