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

C21H22FN3O5 — CID 162531034

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)N(C)C)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H22FN3O5/c1-21(9-30-10-21)25-14-6-5-11(20(28)24(2)3)7-13(14)23-19(25)12-8-15(29-4)17(26)18(27)16(12)22/h5-8,26-27H,9-10H2,1-4H3
InChIKeyIIDNEJHCYVJVPK-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.71
Rot. Bonds4

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

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162531034) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162531034
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3cc(C(=O)N(C)C)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C21H22FN3O5/c1-21(9-30-10-21)25-14-6-5-11(20(28)24(2)3)7-13(14)23-19(25)12-8-15(29-4)17(26)18(27)16(12)22/h5-8,26-27H,9-10H2,1-4H3
InChIKeyIIDNEJHCYVJVPK-UHFFFAOYSA-N
XLogP2.71
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
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)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162531034) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3cc(C(=O)N(C)C)ccc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is IIDNEJHCYVJVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-21(9-30-10-21)25-14-6-5-11(20(28)24(2)3)7-13(14)23-19(25)12-8-15(29-4)17(26)18(27)16(12)22/h5-8,26-27H,9-10H2,1-4H3.
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 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)-N,N-dimethyl-1-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162531034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).