2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate

C21H23BF6N3O5P — CID 158786876

IUPAC2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1OCC(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C21H22BN3O5.F6P/c1-23-19-6-4-17(30-16-3-5-18-15(11-16)13-29-22(18)27)12-20(19)28-14-21(26)25-9-7-24(2)8-10-25;1-7(2,3,4,5)6/h3-6,11-12,27H,7-10,13-14H2,2H3;/q;-1/p+1
InChIKeyBOLKAGOIKJDTAA-UHFFFAOYSA-O
MW553.21 g/mol
LogP3.37
Rot. Bonds5

About 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate

2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate (PubChem CID 158786876) has the molecular formula C21H23BF6N3O5P and a molecular weight of 553.21 g/mol. Its IUPAC name is 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate.

Molecular Properties

Compound Name2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate
PubChem CID158786876
Molecular FormulaC21H23BF6N3O5P
Molecular Weight553.21 g/mol
Exact Mass553.14
IUPAC Name2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1OCC(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C21H22BN3O5.F6P/c1-23-19-6-4-17(30-16-3-5-18-15(11-16)13-29-22(18)27)12-20(19)28-14-21(26)25-9-7-24(2)8-10-25;1-7(2,3,4,5)6/h3-6,11-12,27H,7-10,13-14H2,2H3;/q;-1/p+1
InChIKeyBOLKAGOIKJDTAA-UHFFFAOYSA-O
XLogP3.37
TPSA77.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.21
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 6939194
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate
CID 162111388
2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate
CID 71542842
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))
CID 158210955
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 9173122

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate?
The IUPAC name of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate (CID 158786876) is 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate.
What is the SMILES notation for 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate?
The canonical SMILES for 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate is F[P-](F)(F)(F)(F)F.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)cc1OCC(=O)N1CC[NH+](C)CC1.
What is the InChIKey of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate?
The InChIKey is BOLKAGOIKJDTAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22BN3O5.F6P/c1-23-19-6-4-17(30-16-3-5-18-15(11-16)13-29-22(18)27)12-20(19)28-14-21(26)25-9-7-24(2)8-10-25;1-7(2,3,4,5)6/h3-6,11-12,27H,7-10,13-14H2,2H3;/q;-1/p+1.
What are the key properties of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate?
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate has a molecular weight of 553.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate is sourced from PubChem (CID 158786876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).