2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide

C20H20FN3O5 — CID 162530861

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3cc(OC)c(O)c(O)c3F)n(C3(C)COC3)c2c1
InChIInChI=1S/C20H20FN3O5/c1-20(8-29-9-20)24-13-6-10(19(27)22-2)4-5-12(13)23-18(24)11-7-14(28-3)16(25)17(26)15(11)21/h4-7,25-26H,8-9H2,1-3H3,(H,22,27)
InChIKeyITVHQYHFGGXWRG-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.37
Rot. Bonds4

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530861) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162530861
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3cc(OC)c(O)c(O)c3F)n(C3(C)COC3)c2c1
InChIInChI=1S/C20H20FN3O5/c1-20(8-29-9-20)24-13-6-10(19(27)22-2)4-5-12(13)23-18(24)11-7-14(28-3)16(25)17(26)15(11)21/h4-7,25-26H,8-9H2,1-3H3,(H,22,27)
InChIKeyITVHQYHFGGXWRG-UHFFFAOYSA-N
XLogP2.37
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162530861) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(-c3cc(OC)c(O)c(O)c3F)n(C3(C)COC3)c2c1.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is ITVHQYHFGGXWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-20(8-29-9-20)24-13-6-10(19(27)22-2)4-5-12(13)23-18(24)11-7-14(28-3)16(25)17(26)15(11)21/h4-7,25-26H,8-9H2,1-3H3,(H,22,27).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).