[3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid

C18H16BF2N3O3 — CID 162682371

IUPAC[3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3OC3CC(F)(F)C3)ccc12
InChIInChI=1S/C18H16BF2N3O3/c20-18(21)7-12(8-18)27-17-4-2-11(19(25)26)6-14(17)10-1-3-13-15(22)9-23-24-16(13)5-10/h1-6,9,12,25-26H,7-8H2,(H2,22,24)
InChIKeyDPOKWXMYQHIEOL-UHFFFAOYSA-N
MW371.15 g/mol
LogP1.74
Rot. Bonds4

About [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid

[3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid (PubChem CID 162682371) has the molecular formula C18H16BF2N3O3 and a molecular weight of 371.15 g/mol. Its IUPAC name is [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid
PubChem CID162682371
Molecular FormulaC18H16BF2N3O3
Molecular Weight371.15 g/mol
Exact Mass371.13
IUPAC Name[3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3OC3CC(F)(F)C3)ccc12
InChIInChI=1S/C18H16BF2N3O3/c20-18(21)7-12(8-18)27-17-4-2-11(19(25)26)6-14(17)10-1-3-13-15(22)9-23-24-16(13)5-10/h1-6,9,12,25-26H,7-8H2,(H2,22,24)
InChIKeyDPOKWXMYQHIEOL-UHFFFAOYSA-N
XLogP1.74
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 51.74
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-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid?
The IUPAC name of [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid (CID 162682371) is [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid.
What is the SMILES notation for [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid?
The canonical SMILES for [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid is Nc1cnnc2cc(-c3cc(B(O)O)ccc3OC3CC(F)(F)C3)ccc12.
What is the InChIKey of [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid?
The InChIKey is DPOKWXMYQHIEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BF2N3O3/c20-18(21)7-12(8-18)27-17-4-2-11(19(25)26)6-14(17)10-1-3-13-15(22)9-23-24-16(13)5-10/h1-6,9,12,25-26H,7-8H2,(H2,22,24).
What are the key properties of [3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid?
[3-(4-aminocinnolin-7-yl)-4-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid has a molecular weight of 371.15 g/mol, XLogP of 1.74, 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-(3,3-difluorocyclobutyl)oxyphenyl]boronic acid is sourced from PubChem (CID 162682371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).