2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol

C19H17FN2O5 — CID 162530922

IUPAC2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
SMILESCOc1cc(-c2nc3ccccc3n2C2(C)COC2)c2c(c1O)OC(F)O2
InChIInChI=1S/C19H17FN2O5/c1-19(8-25-9-19)22-12-6-4-3-5-11(12)21-17(22)10-7-13(24-2)14(23)16-15(10)26-18(20)27-16/h3-7,18,23H,8-9H2,1-2H3
InChIKeyCSKWJWWDGXKZPU-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.19
Rot. Bonds3

About 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol

2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol (PubChem CID 162530922) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
PubChem CID162530922
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
SMILESCOc1cc(-c2nc3ccccc3n2C2(C)COC2)c2c(c1O)OC(F)O2
InChIInChI=1S/C19H17FN2O5/c1-19(8-25-9-19)22-12-6-4-3-5-11(12)21-17(22)10-7-13(24-2)14(23)16-15(10)26-18(20)27-16/h3-7,18,23H,8-9H2,1-2H3
InChIKeyCSKWJWWDGXKZPU-UHFFFAOYSA-N
XLogP3.19
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 170036420
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
CID 168854482
N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530836
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid
CID 162531035
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
2-(2-bromo-4,5-dimethyl-3-phenylmethoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazole
CID 170036417
2-[2-fluoro-3-[3-[2-[2-fluoro-3-[3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)imidazo[4,5-c]pyridin-3-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]imidazo[4,5-c]pyridin-1-yl]-3-methyloxetan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-N,N-dimethyl-3-(3-methyloxetan-3-yl)benzimidazole-5-sulfonamide
CID 162530892
4-(1-ethylbenzimidazol-2-yl)-2,6-dimethoxyphenol
CID 135574032
4-[(E)-2-[1-(difluoromethyl)benzimidazol-2-yl]ethenyl]-2,6-dimethoxyphenol
CID 136912886
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol?
The IUPAC name of 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol (CID 162530922) is 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol is COc1cc(-c2nc3ccccc3n2C2(C)COC2)c2c(c1O)OC(F)O2.
What is the InChIKey of 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol?
The InChIKey is CSKWJWWDGXKZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-19(8-25-9-19)22-12-6-4-3-5-11(12)21-17(22)10-7-13(24-2)14(23)16-15(10)26-18(20)27-16/h3-7,18,23H,8-9H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol?
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol has a molecular weight of 372.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 162530922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).