[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone

C16H21ClN2O2 — CID 125167614

IUPAC[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone
SMILESO=C([C@@H]1CCCNCC1)N1CC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C16H21ClN2O2/c17-13-4-1-5-14(9-13)21-15-10-19(11-15)16(20)12-3-2-7-18-8-6-12/h1,4-5,9,12,15,18H,2-3,6-8,10-11H2/t12-/m1/s1
InChIKeyTUOLRHJUDLRTKV-GFCCVEGCSA-N
MW308.81 g/mol
LogP2.32
Rot. Bonds3

About [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone

[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone (PubChem CID 125167614) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone
PubChem CID125167614
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone
SMILESO=C([C@@H]1CCCNCC1)N1CC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C16H21ClN2O2/c17-13-4-1-5-14(9-13)21-15-10-19(11-15)16(20)12-3-2-7-18-8-6-12/h1,4-5,9,12,15,18H,2-3,6-8,10-11H2/t12-/m1/s1
InChIKeyTUOLRHJUDLRTKV-GFCCVEGCSA-N
XLogP2.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone with MolForge

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Related Compounds

3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 155601035
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
CID 90652097
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
(3S)-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxamide
CID 97113057
7-[3-(3-chlorophenoxy)azetidin-1-yl]sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 44573160
[3-(3-ethylphenoxy)azetidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72865427
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 172670290
2-(3-chlorophenoxy)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
CID 131900131
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-thiophen-2-ylethanone
CID 77090716
[3-(3-methoxyphenoxy)azetidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72893956

Frequently Asked Questions

What is the IUPAC name of [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone?
The IUPAC name of [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone (CID 125167614) is [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone.
What is the SMILES notation for [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone?
The canonical SMILES for [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone is O=C([C@@H]1CCCNCC1)N1CC(Oc2cccc(Cl)c2)C1.
What is the InChIKey of [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone?
The InChIKey is TUOLRHJUDLRTKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-13-4-1-5-14(9-13)21-15-10-19(11-15)16(20)12-3-2-7-18-8-6-12/h1,4-5,9,12,15,18H,2-3,6-8,10-11H2/t12-/m1/s1.
What are the key properties of [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone?
[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone has a molecular weight of 308.81 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone is sourced from PubChem (CID 125167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).