3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol

C21H18FN3O5 — CID 162530913

IUPAC3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(-c4ncco4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H18FN3O5/c1-21(9-29-10-21)25-14-7-11(20-23-5-6-30-20)3-4-13(14)24-19(25)12-8-15(28-2)17(26)18(27)16(12)22/h3-8,26-27H,9-10H2,1-2H3
InChIKeyYQPQOBSXGYJQIP-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.66
Rot. Bonds4

About 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol

3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol (PubChem CID 162530913) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol
PubChem CID162530913
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Name3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(-c4ncco4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H18FN3O5/c1-21(9-29-10-21)25-14-7-11(20-23-5-6-30-20)3-4-13(14)24-19(25)12-8-15(28-2)17(26)18(27)16(12)22/h3-8,26-27H,9-10H2,1-2H3
InChIKeyYQPQOBSXGYJQIP-UHFFFAOYSA-N
XLogP3.66
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
The IUPAC name of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol (CID 162530913) is 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol is COc1cc(-c2nc3ccc(-c4ncco4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
The InChIKey is YQPQOBSXGYJQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-21(9-29-10-21)25-14-7-11(20-23-5-6-30-20)3-4-13(14)24-19(25)12-8-15(28-2)17(26)18(27)16(12)22/h3-8,26-27H,9-10H2,1-2H3.
What are the key properties of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol has a molecular weight of 411.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3-oxazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162530913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).