(5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C21H19FN2O2S — CID 121186456

IUPAC(5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C21H19FN2O2S/c22-14-1-4-19-13(9-14)10-20(27-19)21(25)24-15-2-3-16(24)12-18(11-15)26-17-5-7-23-8-6-17/h1,4-10,15-16,18H,2-3,11-12H2
InChIKeyZNXXQVFZTHPHAQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.65
Rot. Bonds3

About (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 121186456) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID121186456
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name(5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cc2cc(F)ccc2s1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C21H19FN2O2S/c22-14-1-4-19-13(9-14)10-20(27-19)21(25)24-15-2-3-16(24)12-18(11-15)26-17-5-7-23-8-6-17/h1,4-10,15-16,18H,2-3,11-12H2
InChIKeyZNXXQVFZTHPHAQ-UHFFFAOYSA-N
XLogP4.65
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 121186456) is (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(c1cc2cc(F)ccc2s1)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is ZNXXQVFZTHPHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c22-14-1-4-19-13(9-14)10-20(27-19)21(25)24-15-2-3-16(24)12-18(11-15)26-17-5-7-23-8-6-17/h1,4-10,15-16,18H,2-3,11-12H2.
What are the key properties of (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 382.46 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-benzothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 121186456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).