(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one

C17H24ClNO2 — CID 59670900

IUPAC(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
SMILESCC(C)C(=O)[C@H](CN1CCCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-13(2)17(20)16(14-4-6-15(18)7-5-14)12-19-8-3-10-21-11-9-19/h4-7,13,16H,3,8-12H2,1-2H3/t16-/m1/s1
InChIKeySBKJLPGJRIIWRO-MRXNPFEDSA-N
MW309.84 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one

(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one (PubChem CID 59670900) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
PubChem CID59670900
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
SMILESCC(C)C(=O)[C@H](CN1CCCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-13(2)17(20)16(14-4-6-15(18)7-5-14)12-19-8-3-10-21-11-9-19/h4-7,13,16H,3,8-12H2,1-2H3/t16-/m1/s1
InChIKeySBKJLPGJRIIWRO-MRXNPFEDSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one 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

2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
CID 161350586
(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one
CID 66767073
(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 59670677
2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 71133249
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid
CID 82095248
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
(1S,2S)-1-(4-chlorophenyl)-3-morpholin-4-yl-2-phenylpropan-1-ol
CID 911541
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one (CID 59670900) is (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one is CC(C)C(=O)[C@H](CN1CCCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one?
The InChIKey is SBKJLPGJRIIWRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-13(2)17(20)16(14-4-6-15(18)7-5-14)12-19-8-3-10-21-11-9-19/h4-7,13,16H,3,8-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one?
(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one has a molecular weight of 309.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one is sourced from PubChem (CID 59670900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).