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

C21H28BClFN5O3 — CID 166580642

IUPAC[(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C21H28BClFN5O3/c1-22(30)29-14-5-4-6-16(29)20(24)17(10-14)28(2)19-11-25-21(27-26-19)15-8-7-13(23)9-18(15)32-12-31-3/h7-9,11,14,16-17,20,30H,4-6,10,12H2,1-3H3/t14?,16?,17-,20+/m0/s1
InChIKeySCVZJIJAHXCAPP-UMECUKIZSA-N
MW463.75 g/mol
LogP3.05
Rot. Bonds7

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

[(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 166580642) has the molecular formula C21H28BClFN5O3 and a molecular weight of 463.75 g/mol. Its IUPAC name is [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID166580642
Molecular FormulaC21H28BClFN5O3
Molecular Weight463.75 g/mol
Exact Mass463.20
IUPAC Name[(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C21H28BClFN5O3/c1-22(30)29-14-5-4-6-16(29)20(24)17(10-14)28(2)19-11-25-21(27-26-19)15-8-7-13(23)9-18(15)32-12-31-3/h7-9,11,14,16-17,20,30H,4-6,10,12H2,1-3H3/t14?,16?,17-,20+/m0/s1
InChIKeySCVZJIJAHXCAPP-UMECUKIZSA-N
XLogP3.05
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.75
LogP ≤ 53.05
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-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-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-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 166580642) is [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1ncc(N(C)[C@H]2CC3CCCC([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is SCVZJIJAHXCAPP-UMECUKIZSA-N. The full InChI is InChI=1S/C21H28BClFN5O3/c1-22(30)29-14-5-4-6-16(29)20(24)17(10-14)28(2)19-11-25-21(27-26-19)15-8-7-13(23)9-18(15)32-12-31-3/h7-9,11,14,16-17,20,30H,4-6,10,12H2,1-3H3/t14?,16?,17-,20+/m0/s1.
What are the key properties of [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 463.75 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 166580642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).