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

C23H26FN3O5 — CID 162530823

IUPACN-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC(C)(C)C)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C23H26FN3O5/c1-22(2,3)26-21(30)12-6-7-14-15(8-12)27(23(4)10-32-11-23)20(25-14)13-9-16(31-5)18(28)19(29)17(13)24/h6-9,28-29H,10-11H2,1-5H3,(H,26,30)
InChIKeyHSUBJYRKWYXCJU-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.54
Rot. Bonds4

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

N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530823) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162530823
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC NameN-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC(C)(C)C)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C23H26FN3O5/c1-22(2,3)26-21(30)12-6-7-14-15(8-12)27(23(4)10-32-11-23)20(25-14)13-9-16(31-5)18(28)19(29)17(13)24/h6-9,28-29H,10-11H2,1-5H3,(H,26,30)
InChIKeyHSUBJYRKWYXCJU-UHFFFAOYSA-N
XLogP3.54
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.54
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 N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162530823) is N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC(C)(C)C)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is HSUBJYRKWYXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-22(2,3)26-21(30)12-6-7-14-15(8-12)27(23(4)10-32-11-23)20(25-14)13-9-16(31-5)18(28)19(29)17(13)24/h6-9,28-29H,10-11H2,1-5H3,(H,26,30).
What are the key properties of N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).