3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one

C21H20FN3O6 — CID 168854482

IUPAC3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
SMILESCOc1cc(-c2nc3cc(N4CCOC4=O)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H20FN3O6/c1-21(9-30-10-21)25-14-4-3-11(24-5-6-31-20(24)28)7-13(14)23-19(25)12-8-15(29-2)17(26)18(27)16(12)22/h3-4,7-8,26-27H,5-6,9-10H2,1-2H3
InChIKeyLUNJGAOTTOSHNB-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.96
Rot. Bonds4

About 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one

3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one (PubChem CID 168854482) has the molecular formula C21H20FN3O6 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
PubChem CID168854482
Molecular FormulaC21H20FN3O6
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
SMILESCOc1cc(-c2nc3cc(N4CCOC4=O)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H20FN3O6/c1-21(9-30-10-21)25-14-4-3-11(24-5-6-31-20(24)28)7-13(14)23-19(25)12-8-15(29-2)17(26)18(27)16(12)22/h3-4,7-8,26-27H,5-6,9-10H2,1-2H3
InChIKeyLUNJGAOTTOSHNB-UHFFFAOYSA-N
XLogP2.96
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530836
4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036486
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425
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
ethyl 2,2-difluoro-2-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetate
CID 155671088
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
3-(4-hydroxy-3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one;3-[3-methoxy-4-(methoxymethoxy)-5-methylphenyl]-1,3-oxazolidin-2-one
CID 159140278
3-(4-amino-3-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 89289415
3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 170036420

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one (CID 168854482) is 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one is COc1cc(-c2nc3cc(N4CCOC4=O)ccc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is LUNJGAOTTOSHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O6/c1-21(9-30-10-21)25-14-4-3-11(24-5-6-31-20(24)28)7-13(14)23-19(25)12-8-15(29-2)17(26)18(27)16(12)22/h3-4,7-8,26-27H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one?
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 429.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 168854482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).