[3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid

C15H13BFN3O3 — CID 162682476

IUPAC[3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1-c1cc(F)c2c(N)cnnc2c1
InChIInChI=1S/C15H13BFN3O3/c1-23-14-3-2-9(16(21)22)6-10(14)8-4-11(17)15-12(18)7-19-20-13(15)5-8/h2-7,21-22H,1H3,(H2,18,20)
InChIKeyPBOGXEKPJBOTJM-UHFFFAOYSA-N
MW313.10 g/mol
LogP0.71
Rot. Bonds3

About [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid

[3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid (PubChem CID 162682476) has the molecular formula C15H13BFN3O3 and a molecular weight of 313.10 g/mol. Its IUPAC name is [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid
PubChem CID162682476
Molecular FormulaC15H13BFN3O3
Molecular Weight313.10 g/mol
Exact Mass313.10
IUPAC Name[3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1-c1cc(F)c2c(N)cnnc2c1
InChIInChI=1S/C15H13BFN3O3/c1-23-14-3-2-9(16(21)22)6-10(14)8-4-11(17)15-12(18)7-19-20-13(15)5-8/h2-7,21-22H,1H3,(H2,18,20)
InChIKeyPBOGXEKPJBOTJM-UHFFFAOYSA-N
XLogP0.71
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid (CID 162682476) is [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)cc1-c1cc(F)c2c(N)cnnc2c1.
What is the InChIKey of [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid?
The InChIKey is PBOGXEKPJBOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BFN3O3/c1-23-14-3-2-9(16(21)22)6-10(14)8-4-11(17)15-12(18)7-19-20-13(15)5-8/h2-7,21-22H,1H3,(H2,18,20).
What are the key properties of [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid?
[3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid has a molecular weight of 313.10 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-5-fluorocinnolin-7-yl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 162682476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).