(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

C26H26FNO3S — CID 10182464

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3c(F)cccc3s1)C2
InChIInChI=1S/C26H26FNO3S/c27-22-3-1-6-25-21(22)13-26(32-25)16-11-17-7-8-18(12-16)28(17)14-19(29)15-31-24-5-2-4-23-20(24)9-10-30-23/h1-6,9-10,13,16-19,29H,7-8,11-12,14-15H2/t16?,17?,18?,19-/m0/s1
InChIKeyXOAUOJUSECWJKE-LFVBFMBRSA-N
MW451.56 g/mol
LogP5.94
Rot. Bonds6

About (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 10182464) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID10182464
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3c(F)cccc3s1)C2
InChIInChI=1S/C26H26FNO3S/c27-22-3-1-6-25-21(22)13-26(32-25)16-11-17-7-8-18(12-16)28(17)14-19(29)15-31-24-5-2-4-23-20(24)9-10-30-23/h1-6,9-10,13,16-19,29H,7-8,11-12,14-15H2/t16?,17?,18?,19-/m0/s1
InChIKeyXOAUOJUSECWJKE-LFVBFMBRSA-N
XLogP5.94
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 10182464) is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is O[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3c(F)cccc3s1)C2.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is XOAUOJUSECWJKE-LFVBFMBRSA-N. The full InChI is InChI=1S/C26H26FNO3S/c27-22-3-1-6-25-21(22)13-26(32-25)16-11-17-7-8-18(12-16)28(17)14-19(29)15-31-24-5-2-4-23-20(24)9-10-30-23/h1-6,9-10,13,16-19,29H,7-8,11-12,14-15H2/t16?,17?,18?,19-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol has a molecular weight of 451.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 10182464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).