3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol

C22H21FN4O4 — CID 162531160

IUPAC3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(-c4cnn(C)c4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H21FN4O4/c1-22(10-31-11-22)27-16-6-12(13-8-24-26(2)9-13)4-5-15(16)25-21(27)14-7-17(30-3)19(28)20(29)18(14)23/h4-9,28-29H,10-11H2,1-3H3
InChIKeyDSJRLQLSPVTJKK-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.41
Rot. Bonds4

About 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol

3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol (PubChem CID 162531160) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
PubChem CID162531160
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2nc3ccc(-c4cnn(C)c4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H21FN4O4/c1-22(10-31-11-22)27-16-6-12(13-8-24-26(2)9-13)4-5-15(16)25-21(27)14-7-17(30-3)19(28)20(29)18(14)23/h4-9,28-29H,10-11H2,1-3H3
InChIKeyDSJRLQLSPVTJKK-UHFFFAOYSA-N
XLogP3.41
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol?
The IUPAC name of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol (CID 162531160) is 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol is COc1cc(-c2nc3ccc(-c4cnn(C)c4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol?
The InChIKey is DSJRLQLSPVTJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-22(10-31-11-22)27-16-6-12(13-8-24-26(2)9-13)4-5-15(16)25-21(27)14-7-17(30-3)19(28)20(29)18(14)23/h4-9,28-29H,10-11H2,1-3H3.
What are the key properties of 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol?
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol has a molecular weight of 424.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162531160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).