[3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid

C20H15BFN3O3 — CID 162682342

IUPAC[3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3Oc3ccc(F)cc3)ccc12
InChIInChI=1S/C20H15BFN3O3/c22-14-3-5-15(6-4-14)28-20-8-2-13(21(26)27)10-17(20)12-1-7-16-18(23)11-24-25-19(16)9-12/h1-11,26-27H,(H2,23,25)
InChIKeyXFDZIOBABMDUDX-UHFFFAOYSA-N
MW375.17 g/mol
LogP2.49
Rot. Bonds4

About [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid

[3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid (PubChem CID 162682342) has the molecular formula C20H15BFN3O3 and a molecular weight of 375.17 g/mol. Its IUPAC name is [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid
PubChem CID162682342
Molecular FormulaC20H15BFN3O3
Molecular Weight375.17 g/mol
Exact Mass375.12
IUPAC Name[3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3Oc3ccc(F)cc3)ccc12
InChIInChI=1S/C20H15BFN3O3/c22-14-3-5-15(6-4-14)28-20-8-2-13(21(26)27)10-17(20)12-1-7-16-18(23)11-24-25-19(16)9-12/h1-11,26-27H,(H2,23,25)
InChIKeyXFDZIOBABMDUDX-UHFFFAOYSA-N
XLogP2.49
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 52.49
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-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid?
The IUPAC name of [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid (CID 162682342) is [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid?
The canonical SMILES for [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid is Nc1cnnc2cc(-c3cc(B(O)O)ccc3Oc3ccc(F)cc3)ccc12.
What is the InChIKey of [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid?
The InChIKey is XFDZIOBABMDUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BFN3O3/c22-14-3-5-15(6-4-14)28-20-8-2-13(21(26)27)10-17(20)12-1-7-16-18(23)11-24-25-19(16)9-12/h1-11,26-27H,(H2,23,25).
What are the key properties of [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid?
[3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid has a molecular weight of 375.17 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminocinnolin-7-yl)-4-(4-fluorophenoxy)phenyl]boronic acid is sourced from PubChem (CID 162682342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).