(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C17H17BrN2O2S — CID 121186612

IUPAC(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C17H17BrN2O2S/c18-11-7-16(23-10-11)17(21)20-12-1-2-13(20)9-15(8-12)22-14-3-5-19-6-4-14/h3-7,10,12-13,15H,1-2,8-9H2
InChIKeySQUHCTOOVVWOGH-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.12
Rot. Bonds3

About (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 121186612) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID121186612
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C17H17BrN2O2S/c18-11-7-16(23-10-11)17(21)20-12-1-2-13(20)9-15(8-12)22-14-3-5-19-6-4-14/h3-7,10,12-13,15H,1-2,8-9H2
InChIKeySQUHCTOOVVWOGH-UHFFFAOYSA-N
XLogP4.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 121186612) is (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(c1cc(Br)cs1)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is SQUHCTOOVVWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-11-7-16(23-10-11)17(21)20-12-1-2-13(20)9-15(8-12)22-14-3-5-19-6-4-14/h3-7,10,12-13,15H,1-2,8-9H2.
What are the key properties of (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 393.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 121186612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).