[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C17H17BrN2O4 — CID 122249894

IUPAC[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(Oc3ncccc3Br)C2)cc1OC
InChIInChI=1S/C17H17BrN2O4/c1-22-14-6-5-11(8-15(14)23-2)17(21)20-9-12(10-20)24-16-13(18)4-3-7-19-16/h3-8,12H,9-10H2,1-2H3
InChIKeyGSQVFRJOJVNFHL-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.76
Rot. Bonds5

About [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 122249894) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID122249894
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC(Oc3ncccc3Br)C2)cc1OC
InChIInChI=1S/C17H17BrN2O4/c1-22-14-6-5-11(8-15(14)23-2)17(21)20-9-12(10-20)24-16-13(18)4-3-7-19-16/h3-8,12H,9-10H2,1-2H3
InChIKeyGSQVFRJOJVNFHL-UHFFFAOYSA-N
XLogP2.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122249899
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 122249994
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122250028
[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-diethoxyphenyl)methanone
CID 122247908
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
2-[1-(3,4-diethoxybenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249102
(3,4-dimethylphenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250793
1-benzofuran-2-yl-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249981
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 129418013
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 71799506
(2-bromo-5-methoxyphenyl)-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122247840

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 122249894) is [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC(Oc3ncccc3Br)C2)cc1OC.
What is the InChIKey of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is GSQVFRJOJVNFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-22-14-6-5-11(8-15(14)23-2)17(21)20-9-12(10-20)24-16-13(18)4-3-7-19-16/h3-8,12H,9-10H2,1-2H3.
What are the key properties of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 393.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 122249894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).