2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide

C22H24FN3O5 — CID 162530871

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC(C)C)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H24FN3O5/c1-11(2)24-21(29)12-5-6-14-15(7-12)26(22(3)9-31-10-22)20(25-14)13-8-16(30-4)18(27)19(28)17(13)23/h5-8,11,27-28H,9-10H2,1-4H3,(H,24,29)
InChIKeyRRKFFXMEKMVKCX-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.15
Rot. Bonds5

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

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 162530871) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID162530871
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC(C)C)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H24FN3O5/c1-11(2)24-21(29)12-5-6-14-15(7-12)26(22(3)9-31-10-22)20(25-14)13-8-16(30-4)18(27)19(28)17(13)23/h5-8,11,27-28H,9-10H2,1-4H3,(H,24,29)
InChIKeyRRKFFXMEKMVKCX-UHFFFAOYSA-N
XLogP3.15
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.15
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)-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide (CID 162530871) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC(C)C)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-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is RRKFFXMEKMVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-11(2)24-21(29)12-5-6-14-15(7-12)26(22(3)9-31-10-22)20(25-14)13-8-16(30-4)18(27)19(28)17(13)23/h5-8,11,27-28H,9-10H2,1-4H3,(H,24,29).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 3.15, 5 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)-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 162530871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).