(5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C21H27BFN3O3 — CID 139014823

IUPAC(5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCn1nc(C(=O)N2CCC3(B4OC(C)(C)C(C)(C)O4)CC3C2)c2cc(F)ccc21
InChIInChI=1S/C21H27BFN3O3/c1-19(2)20(3,4)29-22(28-19)21-8-9-26(12-13(21)11-21)18(27)17-15-10-14(23)6-7-16(15)25(5)24-17/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyFFOUGKRNLFFMFF-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.41
Rot. Bonds2

About (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 139014823) has the molecular formula C21H27BFN3O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID139014823
Molecular FormulaC21H27BFN3O3
Molecular Weight399.28 g/mol
Exact Mass399.21
IUPAC Name(5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCn1nc(C(=O)N2CCC3(B4OC(C)(C)C(C)(C)O4)CC3C2)c2cc(F)ccc21
InChIInChI=1S/C21H27BFN3O3/c1-19(2)20(3,4)29-22(28-19)21-8-9-26(12-13(21)11-21)18(27)17-15-10-14(23)6-7-16(15)25(5)24-17/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyFFOUGKRNLFFMFF-UHFFFAOYSA-N
XLogP3.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 139014823) is (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cn1nc(C(=O)N2CCC3(B4OC(C)(C)C(C)(C)O4)CC3C2)c2cc(F)ccc21.
What is the InChIKey of (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is FFOUGKRNLFFMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BFN3O3/c1-19(2)20(3,4)29-22(28-19)21-8-9-26(12-13(21)11-21)18(27)17-15-10-14(23)6-7-16(15)25(5)24-17/h6-7,10,13H,8-9,11-12H2,1-5H3.
What are the key properties of (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 399.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-methylindazol-3-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 139014823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).