[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate

C14H12BrCl2FN2O4 — CID 10551166

IUPAC[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C14H12BrCl2FN2O4/c1-5(21)23-4-10-12(22)11(18)13(24-10)20-9-3-7(17)6(16)2-8(9)19-14(20)15/h2-3,10-13,22H,4H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyYRCUAYRUPQKUIM-FDYHWXHSSA-N
MW442.07 g/mol
LogP3.27
Rot. Bonds3

About [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 10551166) has the molecular formula C14H12BrCl2FN2O4 and a molecular weight of 442.07 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
PubChem CID10551166
Molecular FormulaC14H12BrCl2FN2O4
Molecular Weight442.07 g/mol
Exact Mass439.93
IUPAC Name[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C14H12BrCl2FN2O4/c1-5(21)23-4-10-12(22)11(18)13(24-10)20-9-3-7(17)6(16)2-8(9)19-14(20)15/h2-3,10-13,22H,4H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKeyYRCUAYRUPQKUIM-FDYHWXHSSA-N
XLogP3.27
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.07
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 11456255
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-methyloxolane-3,4-diol
CID 22995449
[2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 54404171
[(1S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 56610911
[(1S,2S,3R,4S)-2,3-diacetyloxy-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)cyclopentyl]methyl acetate
CID 15407222
[(2R,3R,4R,5R)-5-(ethoxymethyl)-4-hydroxy-2-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307914
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 10816761
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl acetate
CID 3012567

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate (CID 10551166) is [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate?
The InChIKey is YRCUAYRUPQKUIM-FDYHWXHSSA-N. The full InChI is InChI=1S/C14H12BrCl2FN2O4/c1-5(21)23-4-10-12(22)11(18)13(24-10)20-9-3-7(17)6(16)2-8(9)19-14(20)15/h2-3,10-13,22H,4H2,1H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 442.07 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10551166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).