4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C18H24BFN2O3 — CID 140706371

IUPAC4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2F)OC1(C)C
InChIInChI=1S/C18H24BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-8-9-14-12(16(13)20)11-21-22(14)15-7-5-6-10-23-15/h8-9,11,15H,5-7,10H2,1-4H3
InChIKeyDVKNDFBXFNGAHV-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.17
Rot. Bonds2

About 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 140706371) has the molecular formula C18H24BFN2O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID140706371
Molecular FormulaC18H24BFN2O3
Molecular Weight346.21 g/mol
Exact Mass346.19
IUPAC Name4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2F)OC1(C)C
InChIInChI=1S/C18H24BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-8-9-14-12(16(13)20)11-21-22(14)15-7-5-6-10-23-15/h8-9,11,15H,5-7,10H2,1-4H3
InChIKeyDVKNDFBXFNGAHV-UHFFFAOYSA-N
XLogP3.17
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 140706371) is 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2F)OC1(C)C.
What is the InChIKey of 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is DVKNDFBXFNGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-8-9-14-12(16(13)20)11-21-22(14)15-7-5-6-10-23-15/h8-9,11,15H,5-7,10H2,1-4H3.
What are the key properties of 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 346.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 140706371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).