5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol

C21H23FN4O2 — CID 167368228

IUPAC5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol
SMILESCc1cc2c(O)c(-c3cnc(N(C)[C@H]4C[C@@H]5CCC(N5)[C@H]4F)cn3)ccc2o1
InChIInChI=1S/C21H23FN4O2/c1-11-7-14-18(28-11)6-4-13(21(14)27)16-9-24-19(10-23-16)26(2)17-8-12-3-5-15(25-12)20(17)22/h4,6-7,9-10,12,15,17,20,25,27H,3,5,8H2,1-2H3/t12-,15?,17-,20+/m0/s1
InChIKeyWJAHDWLSUIWMOD-PIQGEJDQSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds3

About 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol

5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol (PubChem CID 167368228) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol.

Molecular Properties

Compound Name5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol
PubChem CID167368228
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol
SMILESCc1cc2c(O)c(-c3cnc(N(C)[C@H]4C[C@@H]5CCC(N5)[C@H]4F)cn3)ccc2o1
InChIInChI=1S/C21H23FN4O2/c1-11-7-14-18(28-11)6-4-13(21(14)27)16-9-24-19(10-23-16)26(2)17-8-12-3-5-15(25-12)20(17)22/h4,6-7,9-10,12,15,17,20,25,27H,3,5,8H2,1-2H3/t12-,15?,17-,20+/m0/s1
InChIKeyWJAHDWLSUIWMOD-PIQGEJDQSA-N
XLogP3.57
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol?
The IUPAC name of 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol (CID 167368228) is 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol.
What is the SMILES notation for 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol?
The canonical SMILES for 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol is Cc1cc2c(O)c(-c3cnc(N(C)[C@H]4C[C@@H]5CCC(N5)[C@H]4F)cn3)ccc2o1.
What is the InChIKey of 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol?
The InChIKey is WJAHDWLSUIWMOD-PIQGEJDQSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-11-7-14-18(28-11)6-4-13(21(14)27)16-9-24-19(10-23-16)26(2)17-8-12-3-5-15(25-12)20(17)22/h4,6-7,9-10,12,15,17,20,25,27H,3,5,8H2,1-2H3/t12-,15?,17-,20+/m0/s1.
What are the key properties of 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol?
5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol has a molecular weight of 382.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-2-methyl-1-benzofuran-4-ol is sourced from PubChem (CID 167368228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).