[(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

C21H27BClFN4O4 — CID 162777940

IUPAC[(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cnc(O[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C21H27BClFN4O4/c1-21-8-4-5-16(28(21)22(2)29)19(24)18(10-21)32-20-25-11-15(26-27-20)14-7-6-13(23)9-17(14)31-12-30-3/h6-7,9,11,16,18-19,29H,4-5,8,10,12H2,1-3H3/t16?,18-,19+,21-/m0/s1
InChIKeyLHNYOXGWPUORDN-VZKPYBMVSA-N
MW464.73 g/mol
LogP3.39
Rot. Bonds7

About [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

[(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 162777940) has the molecular formula C21H27BClFN4O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID162777940
Molecular FormulaC21H27BClFN4O4
Molecular Weight464.73 g/mol
Exact Mass464.18
IUPAC Name[(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cnc(O[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C21H27BClFN4O4/c1-21-8-4-5-16(28(21)22(2)29)19(24)18(10-21)32-20-25-11-15(26-27-20)14-7-6-13(23)9-17(14)31-12-30-3/h6-7,9,11,16,18-19,29H,4-5,8,10,12H2,1-3H3/t16?,18-,19+,21-/m0/s1
InChIKeyLHNYOXGWPUORDN-VZKPYBMVSA-N
XLogP3.39
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 162777940) is [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1cnc(O[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is LHNYOXGWPUORDN-VZKPYBMVSA-N. The full InChI is InChI=1S/C21H27BClFN4O4/c1-21-8-4-5-16(28(21)22(2)29)19(24)18(10-21)32-20-25-11-15(26-27-20)14-7-6-13(23)9-17(14)31-12-30-3/h6-7,9,11,16,18-19,29H,4-5,8,10,12H2,1-3H3/t16?,18-,19+,21-/m0/s1.
What are the key properties of [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 464.73 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 162777940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).