tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid

C54H66BBrF2N6O12 — CID 157197780

About tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid

tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid (PubChem CID 157197780) has the molecular formula C54H66BBrF2N6O12 and a molecular weight of 1119.86 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
• PubChem CID: 157197780
• Molecular Formula: C54H66BBrF2N6O12
• Molecular Weight: 1119.86 g/mol
• Exact Mass: 1118.40
• IUPAC Name: tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)c(F)c1
• InChI: InChI=1S/C27H32FN3O5.C21H28BrN3O4.C6H6BFO3/c1-27(2,3)36-26(33)30-14-17(15-30)16-35-24-12-19(18-7-8-23(32)21(28)10-18)11-22-20(24)13-29-31(22)25-6-4-5-9-34-25;1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-9-15(22)8-17-16(18)10-23-25(17)19-6-4-5-7-27-19;8-5-3-4(7(10)11)1-2-6(5)9/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3;8-10,14,19H,4-7,11-13H2,1-3H3;1-3,9-11H
• InChIKey: AQLHMTBRXDRDDL-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 212.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.86
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid?

The IUPAC name of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid (CID 157197780) is tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid.

What is the SMILES notation for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid?

The canonical SMILES for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)c(F)c1.

What is the InChIKey of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid?

The InChIKey is AQLHMTBRXDRDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5.C21H28BrN3O4.C6H6BFO3/c1-27(2,3)36-26(33)30-14-17(15-30)16-35-24-12-19(18-7-8-23(32)21(28)10-18)11-22-20(24)13-29-31(22)25-6-4-5-9-34-25;1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-9-15(22)8-17-16(18)10-23-25(17)19-6-4-5-7-27-19;8-5-3-4(7(10)11)1-2-6(5)9/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3;8-10,14,19H,4-7,11-13H2,1-3H3;1-3,9-11H.

What are the key properties of tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid?

tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid has a molecular weight of 1119.86 g/mol, XLogP of 9.45, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid is sourced from PubChem (CID 157197780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).