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

C19H18FN3O5 — CID 162530912

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(N)=O)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C19H18FN3O5/c1-19(7-28-8-19)23-12-5-9(17(21)26)3-4-11(12)22-18(23)10-6-13(27-2)15(24)16(25)14(10)20/h3-6,24-25H,7-8H2,1-2H3,(H2,21,26)
InChIKeyNBMNNDPERDGFBS-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.11
Rot. Bonds4

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

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530912) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162530912
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(N)=O)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C19H18FN3O5/c1-19(7-28-8-19)23-12-5-9(17(21)26)3-4-11(12)22-18(23)10-6-13(27-2)15(24)16(25)14(10)20/h3-6,24-25H,7-8H2,1-2H3,(H2,21,26)
InChIKeyNBMNNDPERDGFBS-UHFFFAOYSA-N
XLogP2.11
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.11
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)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162530912) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(N)=O)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)benzimidazole-5-carboxamide?
The InChIKey is NBMNNDPERDGFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c1-19(7-28-8-19)23-12-5-9(17(21)26)3-4-11(12)22-18(23)10-6-13(27-2)15(24)16(25)14(10)20/h3-6,24-25H,7-8H2,1-2H3,(H2,21,26).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 387.37 g/mol, XLogP of 2.11, 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)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).