[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone

C20H21BrN6O2 — CID 146514112

IUPAC[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone
SMILESCC1=NC(C(=O)N2CC3CC(Oc4ccc(Br)cn4)C2C3)C(n2nccn2)C=C1
InChIInChI=1S/C20H21BrN6O2/c1-12-2-4-15(27-23-6-7-24-27)19(25-12)20(28)26-11-13-8-16(26)17(9-13)29-18-5-3-14(21)10-22-18/h2-7,10,13,15-17,19H,8-9,11H2,1H3
InChIKeyASHQQAZHQCWUCC-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.44
Rot. Bonds4

About [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone

[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone (PubChem CID 146514112) has the molecular formula C20H21BrN6O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone.

Molecular Properties

Compound Name[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone
PubChem CID146514112
Molecular FormulaC20H21BrN6O2
Molecular Weight457.33 g/mol
Exact Mass456.09
IUPAC Name[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone
SMILESCC1=NC(C(=O)N2CC3CC(Oc4ccc(Br)cn4)C2C3)C(n2nccn2)C=C1
InChIInChI=1S/C20H21BrN6O2/c1-12-2-4-15(27-23-6-7-24-27)19(25-12)20(28)26-11-13-8-16(26)17(9-13)29-18-5-3-14(21)10-22-18/h2-7,10,13,15-17,19H,8-9,11H2,1H3
InChIKeyASHQQAZHQCWUCC-UHFFFAOYSA-N
XLogP2.44
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?
The IUPAC name of [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone (CID 146514112) is [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone.
What is the SMILES notation for [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?
The canonical SMILES for [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone is CC1=NC(C(=O)N2CC3CC(Oc4ccc(Br)cn4)C2C3)C(n2nccn2)C=C1.
What is the InChIKey of [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?
The InChIKey is ASHQQAZHQCWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O2/c1-12-2-4-15(27-23-6-7-24-27)19(25-12)20(28)26-11-13-8-16(26)17(9-13)29-18-5-3-14(21)10-22-18/h2-7,10,13,15-17,19H,8-9,11H2,1H3.
What are the key properties of [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone?
[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone has a molecular weight of 457.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone is sourced from PubChem (CID 146514112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).