[(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

C23H32BClFN5O3 — CID 166580552

IUPAC[(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2C[C@]3(C)CCC[C@](C)([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C23H32BClFN5O3/c1-22-9-6-10-23(2,31(22)24(3)32)20(26)17(12-22)30(4)19-13-27-21(29-28-19)16-8-7-15(25)11-18(16)34-14-33-5/h7-8,11,13,17,20,32H,6,9-10,12,14H2,1-5H3/t17-,20-,22-,23+/m0/s1
InChIKeyWNSHYORBTMWOJA-RBQRNVLBSA-N
MW491.80 g/mol
LogP3.83
Rot. Bonds7

About [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

[(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 166580552) has the molecular formula C23H32BClFN5O3 and a molecular weight of 491.80 g/mol. Its IUPAC name is [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID166580552
Molecular FormulaC23H32BClFN5O3
Molecular Weight491.80 g/mol
Exact Mass491.23
IUPAC Name[(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2C[C@]3(C)CCC[C@](C)([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C23H32BClFN5O3/c1-22-9-6-10-23(2,31(22)24(3)32)20(26)17(12-22)30(4)19-13-27-21(29-28-19)16-8-7-15(25)11-18(16)34-14-33-5/h7-8,11,13,17,20,32H,6,9-10,12,14H2,1-5H3/t17-,20-,22-,23+/m0/s1
InChIKeyWNSHYORBTMWOJA-RBQRNVLBSA-N
XLogP3.83
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.80
LogP ≤ 53.83
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 [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-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 [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 166580552) is [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2C[C@]3(C)CCC[C@](C)([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is WNSHYORBTMWOJA-RBQRNVLBSA-N. The full InChI is InChI=1S/C23H32BClFN5O3/c1-22-9-6-10-23(2,31(22)24(3)32)20(26)17(12-22)30(4)19-13-27-21(29-28-19)16-8-7-15(25)11-18(16)34-14-33-5/h7-8,11,13,17,20,32H,6,9-10,12,14H2,1-5H3/t17-,20-,22-,23+/m0/s1.
What are the key properties of [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 491.80 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 166580552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).