(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane

C16H19NO2 — CID 58878516

IUPAC(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane
SMILESc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)c2occc2c1
InChIInChI=1S/C16H19NO2/c1-3-11-7-8-18-16(11)15(6-1)19-14-9-12-4-2-5-13(10-14)17-12/h1,3,6-8,12-14,17H,2,4-5,9-10H2/t12-,13+,14?
InChIKeyIMXCWVHMOOFXRH-PBWFPOADSA-N
MW257.33 g/mol
LogP3.48
Rot. Bonds2

About (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane

(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 58878516) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane
PubChem CID58878516
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane
SMILESc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)c2occc2c1
InChIInChI=1S/C16H19NO2/c1-3-11-7-8-18-16(11)15(6-1)19-14-9-12-4-2-5-13(10-14)17-12/h1,3,6-8,12-14,17H,2,4-5,9-10H2/t12-,13+,14?
InChIKeyIMXCWVHMOOFXRH-PBWFPOADSA-N
XLogP3.48
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane
CID 58878536
(1R,5S)-3-(1-benzofuran-5-yloxy)-9-azabicyclo[3.3.1]nonane
CID 58878551
3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane
CID 66840556
7-cyclobutyloxy-1-benzofuran;N-cyclohexylformamide;propan-2-ol
CID 142323074
3-[(6-bromo-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane
CID 11695070
(1S,5R)-3-(3-methoxynaphthalen-1-yl)oxy-9-azabicyclo[3.3.1]nonane
CID 58878555
3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane
CID 57485156
3-[7-(8-azabicyclo[3.2.1]octan-3-yloxy)-1-benzofuran-2-yl]chromen-2-one
CID 24999170
2-(1-benzofuran-7-yloxymethyl)pyrrolidine
CID 84682714
2-(1-benzofuran-7-yloxymethyl)piperidine
CID 84694616
(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878515
3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
CID 66840207

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane (CID 58878516) is (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane is c1cc(OC2C[C@H]3CCC[C@@H](C2)N3)c2occc2c1.
What is the InChIKey of (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is IMXCWVHMOOFXRH-PBWFPOADSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-11-7-8-18-16(11)15(6-1)19-14-9-12-4-2-5-13(10-14)17-12/h1,3,6-8,12-14,17H,2,4-5,9-10H2/t12-,13+,14?.
What are the key properties of (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane?
(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 257.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58878516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).