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

C18H24BFN2O3 — CID 131746631

IUPAC6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc3cnn(C4CCCCO4)c3cc2F)OC1(C)C
InChIInChI=1S/C18H24BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-9-12-11-21-22(15(12)10-14(13)20)16-7-5-6-8-23-16/h9-11,16H,5-8H2,1-4H3
InChIKeyWVGZHJCGJWFESJ-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.17
Rot. Bonds2

About 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 131746631) has the molecular formula C18H24BFN2O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID131746631
Molecular FormulaC18H24BFN2O3
Molecular Weight346.21 g/mol
Exact Mass346.19
IUPAC Name6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc3cnn(C4CCCCO4)c3cc2F)OC1(C)C
InChIInChI=1S/C18H24BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-9-12-11-21-22(15(12)10-14(13)20)16-7-5-6-8-23-16/h9-11,16H,5-8H2,1-4H3
InChIKeyWVGZHJCGJWFESJ-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 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 131746631) is 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cc3cnn(C4CCCCO4)c3cc2F)OC1(C)C.
What is the InChIKey of 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is WVGZHJCGJWFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BFN2O3/c1-17(2)18(3,4)25-19(24-17)13-9-12-11-21-22(15(12)10-14(13)20)16-7-5-6-8-23-16/h9-11,16H,5-8H2,1-4H3.
What are the key properties of 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
6-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 6-fluoro-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 131746631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).