[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

C21H19BrN6O2 — CID 123380852

IUPAC[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
SMILESCc1cnc(-n2nccn2)c(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)c1
InChIInChI=1S/C21H19BrN6O2/c1-12-6-15(19(24-9-12)28-25-4-5-26-28)20(29)27-11-13-7-21(13)8-16(18(21)27)30-17-3-2-14(22)10-23-17/h2-6,9-10,13,16,18H,7-8,11H2,1H3
InChIKeyUMIDFJPGZNHERJ-UHFFFAOYSA-N
MW467.33 g/mol
LogP2.81
Rot. Bonds4

About [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

[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 (PubChem CID 123380852) has the molecular formula C21H19BrN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123380852
Molecular FormulaC21H19BrN6O2
Molecular Weight467.33 g/mol
Exact Mass466.08
IUPAC Name[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
SMILESCc1cnc(-n2nccn2)c(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)c1
InChIInChI=1S/C21H19BrN6O2/c1-12-6-15(19(24-9-12)28-25-4-5-26-28)20(29)27-11-13-7-21(13)8-16(18(21)27)30-17-3-2-14(22)10-23-17/h2-6,9-10,13,16,18H,7-8,11H2,1H3
InChIKeyUMIDFJPGZNHERJ-UHFFFAOYSA-N
XLogP2.81
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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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]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cnc(-n2nccn2)c(C(=O)N2CC3CC34CC(Oc3ccc(Br)cn3)C24)c1.
What is the InChIKey of [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?
The InChIKey is UMIDFJPGZNHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2/c1-12-6-15(19(24-9-12)28-25-4-5-26-28)20(29)27-11-13-7-21(13)8-16(18(21)27)30-17-3-2-14(22)10-23-17/h2-6,9-10,13,16,18H,7-8,11H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 467.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 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]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 123380852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).