(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C20H21BrN2O3 — CID 121185946

IUPAC(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2C3CCC2CC(Oc2cccnc2)C3)c1
InChIInChI=1S/C20H21BrN2O3/c1-25-15-6-7-19(21)18(11-15)20(24)23-13-4-5-14(23)10-17(9-13)26-16-3-2-8-22-12-16/h2-3,6-8,11-14,17H,4-5,9-10H2,1H3
InChIKeyNVQVZEWWTKJOAV-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.07
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 121185946) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID121185946
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2C3CCC2CC(Oc2cccnc2)C3)c1
InChIInChI=1S/C20H21BrN2O3/c1-25-15-6-7-19(21)18(11-15)20(24)23-13-4-5-14(23)10-17(9-13)26-16-3-2-8-22-12-16/h2-3,6-8,11-14,17H,4-5,9-10H2,1H3
InChIKeyNVQVZEWWTKJOAV-UHFFFAOYSA-N
XLogP4.07
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Related Compounds

(4-bromophenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186056
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129374411
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911
(5-methylpyrazin-2-yl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 119103729
1H-indol-3-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186064
(4-fluorophenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185870
pyridin-2-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185862
furan-3-yl-[(1S,5S)-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129357635
[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186146
phenyl (1S,5S)-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129357029
2-(2-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 119103733
2-(3,4-dimethoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185936

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 121185946) is (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is COc1ccc(Br)c(C(=O)N2C3CCC2CC(Oc2cccnc2)C3)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is NVQVZEWWTKJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-25-15-6-7-19(21)18(11-15)20(24)23-13-4-5-14(23)10-17(9-13)26-16-3-2-8-22-12-16/h2-3,6-8,11-14,17H,4-5,9-10H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 417.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 121185946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).