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

C20H25BClFN4O4 — CID 162777882

IUPAC[(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cnc(O[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C20H25BClFN4O4/c1-21(28)27-13-4-3-5-16(27)19(23)18(9-13)31-20-24-10-15(25-26-20)14-7-6-12(22)8-17(14)30-11-29-2/h6-8,10,13,16,18-19,28H,3-5,9,11H2,1-2H3/t13?,16?,18-,19+/m0/s1
InChIKeyWVYCJVGTDRODKX-LQVSYIOISA-N
MW450.71 g/mol
LogP3.00
Rot. Bonds7

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

[(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 162777882) has the molecular formula C20H25BClFN4O4 and a molecular weight of 450.71 g/mol. Its IUPAC name is [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID162777882
Molecular FormulaC20H25BClFN4O4
Molecular Weight450.71 g/mol
Exact Mass450.16
IUPAC Name[(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cnc(O[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C20H25BClFN4O4/c1-21(28)27-13-4-3-5-16(27)19(23)18(9-13)31-20-24-10-15(25-26-20)14-7-6-12(22)8-17(14)30-11-29-2/h6-8,10,13,16,18-19,28H,3-5,9,11H2,1-2H3/t13?,16?,18-,19+/m0/s1
InChIKeyWVYCJVGTDRODKX-LQVSYIOISA-N
XLogP3.00
TPSA89.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 53.00
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 [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 162777882) is [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1cnc(O[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is WVYCJVGTDRODKX-LQVSYIOISA-N. The full InChI is InChI=1S/C20H25BClFN4O4/c1-21(28)27-13-4-3-5-16(27)19(23)18(9-13)31-20-24-10-15(25-26-20)14-7-6-12(22)8-17(14)30-11-29-2/h6-8,10,13,16,18-19,28H,3-5,9,11H2,1-2H3/t13?,16?,18-,19+/m0/s1.
What are the key properties of [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 450.71 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-3-yl]oxy]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 162777882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).