[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H18BrFN4O2 — CID 139504471

IUPAC[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1ccc(F)cc1-c1ncccn1)N1CC2CC23CC(Oc2ccc(Br)cn2)C13
InChIInChI=1S/C23H18BrFN4O2/c24-14-2-5-19(28-11-14)31-18-10-23-9-13(23)12-29(20(18)23)22(30)16-4-3-15(25)8-17(16)21-26-6-1-7-27-21/h1-8,11,13,18,20H,9-10,12H2
InChIKeyHRXMOPVJJVWWGF-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.12
Rot. Bonds4

About [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone

[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 139504471) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID139504471
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1ccc(F)cc1-c1ncccn1)N1CC2CC23CC(Oc2ccc(Br)cn2)C13
InChIInChI=1S/C23H18BrFN4O2/c24-14-2-5-19(28-11-14)31-18-10-23-9-13(23)12-29(20(18)23)22(30)16-4-3-15(25)8-17(16)21-26-6-1-7-27-21/h1-8,11,13,18,20H,9-10,12H2
InChIKeyHRXMOPVJJVWWGF-UHFFFAOYSA-N
XLogP4.12
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 123403268
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 123380852
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504737
[7-[(5-chloro-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 139504846
(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90452171
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702394
(2-pyridin-3-ylphenyl)-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504344
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[2-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone
CID 139504664
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123928295
[5-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504462
7-[(5-fluoro-2-pyridinyl)oxy]-5-methyl-5-azatricyclo[4.2.0.01,3]octane
CID 146513647
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939524

Frequently Asked Questions

What is the IUPAC name of [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 139504471) is [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is O=C(c1ccc(F)cc1-c1ncccn1)N1CC2CC23CC(Oc2ccc(Br)cn2)C13.
What is the InChIKey of [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is HRXMOPVJJVWWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c24-14-2-5-19(28-11-14)31-18-10-23-9-13(23)12-29(20(18)23)22(30)16-4-3-15(25)8-17(16)21-26-6-1-7-27-21/h1-8,11,13,18,20H,9-10,12H2.
What are the key properties of [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 481.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(5-bromo-2-pyridinyl)oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 139504471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).