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

C22H30BClFN5O3 — CID 166579864

IUPAC[(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C22H30BClFN5O3/c1-22-9-5-6-16(30(22)23(2)31)20(25)17(11-22)29(3)19-12-26-21(28-27-19)15-8-7-14(24)10-18(15)33-13-32-4/h7-8,10,12,16-17,20,31H,5-6,9,11,13H2,1-4H3/t16?,17-,20+,22-/m0/s1
InChIKeyIXCMHLKEBYUEGE-BFMORZKESA-N
MW477.78 g/mol
LogP3.44
Rot. Bonds7

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

[(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 166579864) has the molecular formula C22H30BClFN5O3 and a molecular weight of 477.78 g/mol. Its IUPAC name is [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID166579864
Molecular FormulaC22H30BClFN5O3
Molecular Weight477.78 g/mol
Exact Mass477.21
IUPAC Name[(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C22H30BClFN5O3/c1-22-9-5-6-16(30(22)23(2)31)20(25)17(11-22)29(3)19-12-26-21(28-27-19)15-8-7-14(24)10-18(15)33-13-32-4/h7-8,10,12,16-17,20,31H,5-6,9,11,13H2,1-4H3/t16?,17-,20+,22-/m0/s1
InChIKeyIXCMHLKEBYUEGE-BFMORZKESA-N
XLogP3.44
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 166579864) is [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is IXCMHLKEBYUEGE-BFMORZKESA-N. The full InChI is InChI=1S/C22H30BClFN5O3/c1-22-9-5-6-16(30(22)23(2)31)20(25)17(11-22)29(3)19-12-26-21(28-27-19)15-8-7-14(24)10-18(15)33-13-32-4/h7-8,10,12,16-17,20,31H,5-6,9,11,13H2,1-4H3/t16?,17-,20+,22-/m0/s1.
What are the key properties of [(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(1S,3S,4R)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 477.78 g/mol, XLogP of 3.44, 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-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 166579864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).