1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one

C21H21FN4O5 — CID 162531094

IUPAC1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
SMILESCOc1cc(-c2nc3cc(N4CCNC4=O)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H21FN4O5/c1-21(9-31-10-21)26-14-4-3-11(25-6-5-23-20(25)29)7-13(14)24-19(26)12-8-15(30-2)17(27)18(28)16(12)22/h3-4,7-8,27-28H,5-6,9-10H2,1-2H3,(H,23,29)
InChIKeyOFHPEMRVBPHIJR-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.54
Rot. Bonds4

About 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one

1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one (PubChem CID 162531094) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
PubChem CID162531094
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC Name1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
SMILESCOc1cc(-c2nc3cc(N4CCNC4=O)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H21FN4O5/c1-21(9-31-10-21)26-14-4-3-11(25-6-5-23-20(25)29)7-13(14)24-19(26)12-8-15(30-2)17(27)18(28)16(12)22/h3-4,7-8,27-28H,5-6,9-10H2,1-2H3,(H,23,29)
InChIKeyOFHPEMRVBPHIJR-UHFFFAOYSA-N
XLogP2.54
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.54
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 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one?
The IUPAC name of 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one (CID 162531094) is 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one is COc1cc(-c2nc3cc(N4CCNC4=O)ccc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one?
The InChIKey is OFHPEMRVBPHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-21(9-31-10-21)26-14-4-3-11(25-6-5-23-20(25)29)7-13(14)24-19(26)12-8-15(30-2)17(27)18(28)16(12)22/h3-4,7-8,27-28H,5-6,9-10H2,1-2H3,(H,23,29).
What are the key properties of 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one?
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one has a molecular weight of 428.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one is sourced from PubChem (CID 162531094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).