[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C23H28BFN6O3 — CID 169299814

IUPAC[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOc1cc2c(=O)n(C)ccc2cc1-c1ncc(N(C)[C@H]2CC3CCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C23H28BFN6O3/c1-24(33)31-14-5-6-17(31)21(25)18(10-14)30(3)20-12-26-22(28-27-20)16-9-13-7-8-29(2)23(32)15(13)11-19(16)34-4/h7-9,11-12,14,17-18,21,33H,5-6,10H2,1-4H3/t14?,17?,18-,21+/m0/s1
InChIKeyXUZJWXOKDOJMCQ-UZZNRNQESA-N
MW466.33 g/mol
LogP1.89
Rot. Bonds5

About [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 169299814) has the molecular formula C23H28BFN6O3 and a molecular weight of 466.33 g/mol. Its IUPAC name is [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID169299814
Molecular FormulaC23H28BFN6O3
Molecular Weight466.33 g/mol
Exact Mass466.23
IUPAC Name[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOc1cc2c(=O)n(C)ccc2cc1-c1ncc(N(C)[C@H]2CC3CCC([C@H]2F)N3B(C)O)nn1
InChIInChI=1S/C23H28BFN6O3/c1-24(33)31-14-5-6-17(31)21(25)18(10-14)30(3)20-12-26-22(28-27-20)16-9-13-7-8-29(2)23(32)15(13)11-19(16)34-4/h7-9,11-12,14,17-18,21,33H,5-6,10H2,1-4H3/t14?,17?,18-,21+/m0/s1
InChIKeyXUZJWXOKDOJMCQ-UZZNRNQESA-N
XLogP1.89
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,3R,5R)-2-fluoro-3-[[3-(6-methoxy-2-methyl-4-oxochromen-7-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174110225
6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 169299907
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
CID 166586738
7-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-(trideuteriomethyl)quinazolin-4-one
CID 169299760
6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
CID 169299776
6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one
CID 169299891
(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 170189288
[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368996
4-fluoro-6-[6-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 169299823
tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155046988
CID 169299827
CID 169299827
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 169299814) is [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is COc1cc2c(=O)n(C)ccc2cc1-c1ncc(N(C)[C@H]2CC3CCC([C@H]2F)N3B(C)O)nn1.
What is the InChIKey of [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is XUZJWXOKDOJMCQ-UZZNRNQESA-N. The full InChI is InChI=1S/C23H28BFN6O3/c1-24(33)31-14-5-6-17(31)21(25)18(10-14)30(3)20-12-26-22(28-27-20)16-9-13-7-8-29(2)23(32)15(13)11-19(16)34-4/h7-9,11-12,14,17-18,21,33H,5-6,10H2,1-4H3/t14?,17?,18-,21+/m0/s1.
What are the key properties of [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 466.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 169299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).