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

C23H31BClFN4O3 — CID 167368261

IUPAC[(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cnc(N(C)[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)cn1
InChIInChI=1S/C23H31BClFN4O3/c1-23-9-5-6-18(30(23)24(2)31)22(26)19(11-23)29(3)21-13-27-17(12-28-21)16-8-7-15(25)10-20(16)33-14-32-4/h7-8,10,12-13,18-19,22,31H,5-6,9,11,14H2,1-4H3/t18?,19-,22+,23-/m0/s1
InChIKeyNXVJFDAMPXTDQW-RYLVLREVSA-N
MW476.79 g/mol
LogP4.05
Rot. Bonds7

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

[(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 167368261) has the molecular formula C23H31BClFN4O3 and a molecular weight of 476.79 g/mol. Its IUPAC name is [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID167368261
Molecular FormulaC23H31BClFN4O3
Molecular Weight476.79 g/mol
Exact Mass476.22
IUPAC Name[(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESCOCOc1cc(Cl)ccc1-c1cnc(N(C)[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)cn1
InChIInChI=1S/C23H31BClFN4O3/c1-23-9-5-6-18(30(23)24(2)31)22(26)19(11-23)29(3)21-13-27-17(12-28-21)16-8-7-15(25)10-20(16)33-14-32-4/h7-8,10,12-13,18-19,22,31H,5-6,9,11,14H2,1-4H3/t18?,19-,22+,23-/m0/s1
InChIKeyNXVJFDAMPXTDQW-RYLVLREVSA-N
XLogP4.05
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-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 [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 167368261) is [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-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-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is COCOc1cc(Cl)ccc1-c1cnc(N(C)[C@H]2C[C@]3(C)CCCC([C@H]2F)N3B(C)O)cn1.
What is the InChIKey of [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is NXVJFDAMPXTDQW-RYLVLREVSA-N. The full InChI is InChI=1S/C23H31BClFN4O3/c1-23-9-5-6-18(30(23)24(2)31)22(26)19(11-23)29(3)21-13-27-17(12-28-21)16-8-7-15(25)10-20(16)33-14-32-4/h7-8,10,12-13,18-19,22,31H,5-6,9,11,14H2,1-4H3/t18?,19-,22+,23-/m0/s1.
What are the key properties of [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 476.79 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-3-[[5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazin-2-yl]-methylamino]-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 167368261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).