(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

C26H26FNO3S — CID 10275751

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3cc(F)ccc3s1)C2
InChIInChI=1S/C26H26FNO3S/c27-18-4-7-25-16(10-18)13-26(32-25)17-11-19-5-6-20(12-17)28(19)14-21(29)15-31-24-3-1-2-23-22(24)8-9-30-23/h1-4,7-10,13,17,19-21,29H,5-6,11-12,14-15H2/t17?,19?,20?,21-/m0/s1
InChIKeyXYAHRYPOVXPEIV-SLQSYFLNSA-N
MW451.56 g/mol
LogP5.94
Rot. Bonds6

About (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 10275751) 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-(5-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-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID10275751
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3cc(F)ccc3s1)C2
InChIInChI=1S/C26H26FNO3S/c27-18-4-7-25-16(10-18)13-26(32-25)17-11-19-5-6-20(12-17)28(19)14-21(29)15-31-24-3-1-2-23-22(24)8-9-30-23/h1-4,7-10,13,17,19-21,29H,5-6,11-12,14-15H2/t17?,19?,20?,21-/m0/s1
InChIKeyXYAHRYPOVXPEIV-SLQSYFLNSA-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-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
CID 10276779
(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
CID 10117438
(2S)-1-(1-benzofuran-4-yloxy)-3-[(2R,4R)-4-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
CID 20751436
1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid
CID 142071930
(2S)-1-[(2S,4R)-4-(5-chloro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
CID 59124161
1-[3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 70118182
(2S)-1-[(2S,4S)-4-(6-fluoro-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 58760038
(2S)-1-[(2-methyl-1H-indol-4-yl)oxy]-3-[(2R,4R)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
CID 58760064
1-(1H-indol-4-yloxy)-3-[(2R,4S)-2-methyl-4-(6-methyl-1-benzothiophen-2-yl)piperidin-1-yl]propan-2-ol
CID 142071984
1-[(2S)-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 142072024
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-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-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 10275751) is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-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-(5-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-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is O[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3cc(F)ccc3s1)C2.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is XYAHRYPOVXPEIV-SLQSYFLNSA-N. The full InChI is InChI=1S/C26H26FNO3S/c27-18-4-7-25-16(10-18)13-26(32-25)17-11-19-5-6-20(12-17)28(19)14-21(29)15-31-24-3-1-2-23-22(24)8-9-30-23/h1-4,7-10,13,17,19-21,29H,5-6,11-12,14-15H2/t17?,19?,20?,21-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-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-(5-fluoro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 10275751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).