[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate

C21H17FN2O4 — CID 7950137

IUPAC[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cn1
InChIInChI=1S/C21H17FN2O4/c1-13-9-24-18(10-23-13)20(25)26-11-15-7-17(22)8-16-12-27-21(28-19(15)16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3/t21-/m1/s1
InChIKeyKWEZJGHOFUTBPM-OAQYLSRUSA-N
MW380.38 g/mol
LogP3.89
Rot. Bonds4

About [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate (PubChem CID 7950137) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
PubChem CID7950137
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cn1
InChIInChI=1S/C21H17FN2O4/c1-13-9-24-18(10-23-13)20(25)26-11-15-7-17(22)8-16-12-27-21(28-19(15)16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3/t21-/m1/s1
InChIKeyKWEZJGHOFUTBPM-OAQYLSRUSA-N
XLogP3.89
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate (CID 7950137) is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cn1.
What is the InChIKey of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is KWEZJGHOFUTBPM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-13-9-24-18(10-23-13)20(25)26-11-15-7-17(22)8-16-12-27-21(28-19(15)16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3/t21-/m1/s1.
What are the key properties of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate?
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).