6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C22H30BFN2O4 — CID 174166954

IUPAC6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc3cn(CC4(OC5CCCCO5)CC4)nc3cc2F)OC1(C)C
InChIInChI=1S/C22H30BFN2O4/c1-20(2)21(3,4)30-23(29-20)16-11-15-13-26(25-18(15)12-17(16)24)14-22(8-9-22)28-19-7-5-6-10-27-19/h11-13,19H,5-10,14H2,1-4H3
InChIKeyAHNSEGWOSIWMND-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.55
Rot. Bonds5

About 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 174166954) has the molecular formula C22H30BFN2O4 and a molecular weight of 416.30 g/mol. Its IUPAC name is 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID174166954
Molecular FormulaC22H30BFN2O4
Molecular Weight416.30 g/mol
Exact Mass416.23
IUPAC Name6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc3cn(CC4(OC5CCCCO5)CC4)nc3cc2F)OC1(C)C
InChIInChI=1S/C22H30BFN2O4/c1-20(2)21(3,4)30-23(29-20)16-11-15-13-26(25-18(15)12-17(16)24)14-22(8-9-22)28-19-7-5-6-10-27-19/h11-13,19H,5-10,14H2,1-4H3
InChIKeyAHNSEGWOSIWMND-UHFFFAOYSA-N
XLogP3.55
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 174166954) is 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cc3cn(CC4(OC5CCCCO5)CC4)nc3cc2F)OC1(C)C.
What is the InChIKey of 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is AHNSEGWOSIWMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BFN2O4/c1-20(2)21(3,4)30-23(29-20)16-11-15-13-26(25-18(15)12-17(16)24)14-22(8-9-22)28-19-7-5-6-10-27-19/h11-13,19H,5-10,14H2,1-4H3.
What are the key properties of 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 416.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[1-(oxan-2-yloxy)cyclopropyl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 174166954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).