[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

C23H20BrN5O2 — CID 123403268

About [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

[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 (PubChem CID 123403268) has the molecular formula C23H20BrN5O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 123403268
• Molecular Formula: C23H20BrN5O2
• Molecular Weight: 478.35 g/mol
• Exact Mass: 477.08
• IUPAC Name: [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
• SMILES: Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)n1
• InChI: InChI=1S/C23H20BrN5O2/c1-13-3-5-16(21-25-7-2-8-26-21)19(28-13)22(30)29-12-14-9-23(14)10-17(20(23)29)31-18-6-4-15(24)11-27-18/h2-8,11,14,17,20H,9-10,12H2,1H3
• InChIKey: OVQYGBYBFWUBJZ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.35
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)n1.

What is the InChIKey of [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?

The InChIKey is OVQYGBYBFWUBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2/c1-13-3-5-16(21-25-7-2-8-26-21)19(28-13)22(30)29-12-14-9-23(14)10-17(20(23)29)31-18-6-4-15(24)11-27-18/h2-8,11,14,17,20H,9-10,12H2,1H3.

What are the key properties of [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?

[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 has a molecular weight of 478.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 123403268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).