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

C20H17FN4O5 — CID 162530952

IUPAC3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(-c4nnco4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C20H17FN4O5/c1-20(7-29-8-20)25-13-5-10(19-24-22-9-30-19)3-4-12(13)23-18(25)11-6-14(28-2)16(26)17(27)15(11)21/h3-6,9,26-27H,7-8H2,1-2H3
InChIKeyCPKSEKJVUUMQBV-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.06
Rot. Bonds4

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

3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol (PubChem CID 162530952) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol
PubChem CID162530952
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(-c4nnco4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C20H17FN4O5/c1-20(7-29-8-20)25-13-5-10(19-24-22-9-30-19)3-4-12(13)23-18(25)11-6-14(28-2)16(26)17(27)15(11)21/h3-6,9,26-27H,7-8H2,1-2H3
InChIKeyCPKSEKJVUUMQBV-UHFFFAOYSA-N
XLogP3.06
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530757
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
CID 162530764
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide
CID 162530802
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide
CID 162530812
N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530823
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-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530861
3-but-1-en-2-yl-N-ethyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)benzimidazole-5-carboxamide
CID 162530870
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide
CID 162530871
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-pyrrolidin-3-ylbenzimidazole-5-carboxamide
CID 162530893
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(1-methylcyclobutyl)benzimidazole-5-carboxamide
CID 162530910
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide
CID 162530911

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
The IUPAC name of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol (CID 162530952) is 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-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-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol is COc1cc(-c2nc3ccc(-c4nnco4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
The InChIKey is CPKSEKJVUUMQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c1-20(7-29-8-20)25-13-5-10(19-24-22-9-30-19)3-4-12(13)23-18(25)11-6-14(28-2)16(26)17(27)15(11)21/h3-6,9,26-27H,7-8H2,1-2H3.
What are the key properties of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol?
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol has a molecular weight of 412.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162530952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).