1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone

C13H16ClNO2 — CID 62973972

IUPAC1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone
SMILESO=C(CN1CCCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2/c14-12-4-1-3-11(9-12)13(16)10-15-5-2-7-17-8-6-15/h1,3-4,9H,2,5-8,10H2
InChIKeyGCHMZZOQSYLLDW-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.24
Rot. Bonds3

About 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone

1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone (PubChem CID 62973972) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone
PubChem CID62973972
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone
SMILESO=C(CN1CCCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2/c14-12-4-1-3-11(9-12)13(16)10-15-5-2-7-17-8-6-15/h1,3-4,9H,2,5-8,10H2
InChIKeyGCHMZZOQSYLLDW-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-2-morpholin-4-ylethanone
CID 43227690
1-(3-chlorophenyl)-2-(2-ethylmorpholin-4-yl)ethanone
CID 43796611
1-(3-chlorophenyl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 61421832
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62025148
1-(3-amino-4-chlorophenyl)-2-morpholin-4-ylethanone
CID 82482111
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-chlorophenyl)ethanone
CID 115560604
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
CID 62973437
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626373
[(2S)-1-morpholin-4-ylpropan-2-yl] 3-chlorobenzoate
CID 807409

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone (CID 62973972) is 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone is O=C(CN1CCCOCC1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone?
The InChIKey is GCHMZZOQSYLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-4-1-3-11(9-12)13(16)10-15-5-2-7-17-8-6-15/h1,3-4,9H,2,5-8,10H2.
What are the key properties of 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone?
1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone has a molecular weight of 253.73 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 62973972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).