2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide

C22H19FN4O6 — CID 162530911

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)Nc4ccon4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H19FN4O6/c1-22(9-32-10-22)27-14-7-11(21(30)25-16-5-6-33-26-16)3-4-13(14)24-20(27)12-8-15(31-2)18(28)19(29)17(12)23/h3-8,28-29H,9-10H2,1-2H3,(H,25,26,30)
InChIKeyXGIOALVLJRCFEP-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.25
Rot. Bonds5

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530911) has the molecular formula C22H19FN4O6 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide
PubChem CID162530911
Molecular FormulaC22H19FN4O6
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)Nc4ccon4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H19FN4O6/c1-22(9-32-10-22)27-14-7-11(21(30)25-16-5-6-33-26-16)3-4-13(14)24-20(27)12-8-15(31-2)18(28)19(29)17(12)23/h3-8,28-29H,9-10H2,1-2H3,(H,25,26,30)
InChIKeyXGIOALVLJRCFEP-UHFFFAOYSA-N
XLogP3.25
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide (CID 162530911) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)Nc4ccon4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide?
The InChIKey is XGIOALVLJRCFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O6/c1-22(9-32-10-22)27-14-7-11(21(30)25-16-5-6-33-26-16)3-4-13(14)24-20(27)12-8-15(31-2)18(28)19(29)17(12)23/h3-8,28-29H,9-10H2,1-2H3,(H,25,26,30).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1,2-oxazol-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).