1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one

C18H23ClN2O3 — CID 70756717

IUPAC1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CC(Oc2ccccc2Cl)C1
InChIInChI=1S/C18H23ClN2O3/c19-15-6-3-4-7-16(15)24-14-12-21(13-14)18(23)9-11-20-10-5-1-2-8-17(20)22/h3-4,6-7,14H,1-2,5,8-13H2
InChIKeyHSKVYVIHHGFRTE-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one

1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one (PubChem CID 70756717) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one
PubChem CID70756717
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CC(Oc2ccccc2Cl)C1
InChIInChI=1S/C18H23ClN2O3/c19-15-6-3-4-7-16(15)24-14-12-21(13-14)18(23)9-11-20-10-5-1-2-8-17(20)22/h3-4,6-7,14H,1-2,5,8-13H2
InChIKeyHSKVYVIHHGFRTE-UHFFFAOYSA-N
XLogP2.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-[2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 97274809
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782
[3-(2-chlorophenoxy)azetidin-1-yl]-(1-methylazepan-2-yl)methanone
CID 70771967
1-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 70708600
1-[3-oxo-3-[(3S,4S)-3-(2-oxo-2-piperidin-1-ylethyl)-4-phenoxypiperidin-1-yl]propyl]pyrrolidin-2-one
CID 110164646
1-[3-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 134708381
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
1-[3-oxo-3-[2-(2-phenylethyl)morpholin-4-yl]propyl]azepan-2-one
CID 45227906
1-[3-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 95222110
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one (CID 70756717) is 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CC(Oc2ccccc2Cl)C1.
What is the InChIKey of 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is HSKVYVIHHGFRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-15-6-3-4-7-16(15)24-14-12-21(13-14)18(23)9-11-20-10-5-1-2-8-17(20)22/h3-4,6-7,14H,1-2,5,8-13H2.
What are the key properties of 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one?
1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 350.85 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 70756717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).