[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

C21H21BrN6O2 — CID 139504664

About [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

[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 (PubChem CID 139504664) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 139504664
• Molecular Formula: C21H21BrN6O2
• Molecular Weight: 469.34 g/mol
• Exact Mass: 468.09
• IUPAC Name: [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
• SMILES: CC1C=CC(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)=C(n2nccn2)N1
• InChI: InChI=1S/C21H21BrN6O2/c1-12-2-4-15(19(26-12)28-24-6-7-25-28)20(29)27-11-13-8-21(13)9-16(18(21)27)30-17-5-3-14(22)10-23-17/h2-7,10,12-13,16,18,26H,8-9,11H2,1H3
• InChIKey: GYKFXKBGHZBJEX-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.34
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-[2-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1C=CC(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)=C(n2nccn2)N1.

What is the InChIKey of [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?

The InChIKey is GYKFXKBGHZBJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-12-2-4-15(19(26-12)28-24-6-7-25-28)20(29)27-11-13-8-21(13)9-16(18(21)27)30-17-5-3-14(22)10-23-17/h2-7,10,12-13,16,18,26H,8-9,11H2,1H3.

What are the key properties of [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?

[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 has a molecular weight of 469.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[2-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-5-yl]methanone is sourced from PubChem (CID 139504664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).