[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C18H19BrN2O5 — CID 122249899

IUPAC[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC(Oc3ncccc3Br)C2)cc(OC)c1OC
InChIInChI=1S/C18H19BrN2O5/c1-23-14-7-11(8-15(24-2)16(14)25-3)18(22)21-9-12(10-21)26-17-13(19)5-4-6-20-17/h4-8,12H,9-10H2,1-3H3
InChIKeyDWJKKIZQTQFTEM-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.77
Rot. Bonds6

About [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 122249899) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID122249899
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC(Oc3ncccc3Br)C2)cc(OC)c1OC
InChIInChI=1S/C18H19BrN2O5/c1-23-14-7-11(8-15(24-2)16(14)25-3)18(22)21-9-12(10-21)26-17-13(19)5-4-6-20-17/h4-8,12H,9-10H2,1-3H3
InChIKeyDWJKKIZQTQFTEM-UHFFFAOYSA-N
XLogP2.77
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 122249894
[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-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
1-benzofuran-2-yl-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249981
3-[(3-bromo-2-pyridinyl)oxy]-N-(3-methylphenyl)azetidine-1-carboxamide
CID 122250074
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 129418013
3-[(3-bromo-2-pyridinyl)oxy]-N-[(4-methoxyphenyl)methyl]azetidine-1-carboxamide
CID 122250099
(2-bromo-5-methoxyphenyl)-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122247840
4-[(3-bromo-2-pyridinyl)oxy]-N-(2,3-dimethoxyphenyl)piperidine-1-carboxamide
CID 71799516
3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
CID 122251067
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 122249899) is [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CC(Oc3ncccc3Br)C2)cc(OC)c1OC.
What is the InChIKey of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DWJKKIZQTQFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-23-14-7-11(8-15(24-2)16(14)25-3)18(22)21-9-12(10-21)26-17-13(19)5-4-6-20-17/h4-8,12H,9-10H2,1-3H3.
What are the key properties of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 423.26 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 122249899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).