1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C21H23BF2N2O4 — CID 163233922

IUPAC1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCOCOc1cc(-n2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc(F)c1F
InChIInChI=1S/C21H23BF2N2O4/c1-20(2)21(3,4)30-22(29-20)14-6-7-17-13(8-14)11-25-26(17)15-9-16(23)19(24)18(10-15)28-12-27-5/h6-11H,12H2,1-5H3
InChIKeyQVWKNARZJNIURQ-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.59
Rot. Bonds5

About 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 163233922) has the molecular formula C21H23BF2N2O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID163233922
Molecular FormulaC21H23BF2N2O4
Molecular Weight416.23 g/mol
Exact Mass416.17
IUPAC Name1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCOCOc1cc(-n2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc(F)c1F
InChIInChI=1S/C21H23BF2N2O4/c1-20(2)21(3,4)30-22(29-20)14-6-7-17-13(8-14)11-25-26(17)15-9-16(23)19(24)18(10-15)28-12-27-5/h6-11H,12H2,1-5H3
InChIKeyQVWKNARZJNIURQ-UHFFFAOYSA-N
XLogP3.59
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 163233922) is 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is COCOc1cc(-n2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc(F)c1F.
What is the InChIKey of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is QVWKNARZJNIURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF2N2O4/c1-20(2)21(3,4)30-22(29-20)14-6-7-17-13(8-14)11-25-26(17)15-9-16(23)19(24)18(10-15)28-12-27-5/h6-11H,12H2,1-5H3.
What are the key properties of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 416.23 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 163233922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).