4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one

C19H20BrNO5 — CID 121155505

IUPAC4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccc(CCC(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1Br
InChIInChI=1S/C19H20BrNO5/c1-12-7-14(9-19(23)25-12)26-15-10-21(11-15)18(22)6-4-13-3-5-17(24-2)16(20)8-13/h3,5,7-9,15H,4,6,10-11H2,1-2H3
InChIKeyQLZXWQBJFKRNKH-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.94
Rot. Bonds6

About 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155505) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155505
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccc(CCC(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1Br
InChIInChI=1S/C19H20BrNO5/c1-12-7-14(9-19(23)25-12)26-15-10-21(11-15)18(22)6-4-13-3-5-17(24-2)16(20)8-13/h3,5,7-9,15H,4,6,10-11H2,1-2H3
InChIKeyQLZXWQBJFKRNKH-UHFFFAOYSA-N
XLogP2.94
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one
CID 121155523
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155512
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
CID 90593814
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155505) is 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one is COc1ccc(CCC(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1Br.
What is the InChIKey of 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is QLZXWQBJFKRNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-12-7-14(9-19(23)25-12)26-15-10-21(11-15)18(22)6-4-13-3-5-17(24-2)16(20)8-13/h3,5,7-9,15H,4,6,10-11H2,1-2H3.
What are the key properties of 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 422.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).