1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one

C20H20ClN3O2 — CID 59822216

IUPAC1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C20H20ClN3O2/c1-13(25)10-15-12-24(9-8-22-15)20-16-4-2-3-5-18(16)26-19-7-6-14(21)11-17(19)23-20/h2-7,11,15,22H,8-10,12H2,1H3/t15-/m0/s1
InChIKeyYQGOTGYOXFSTDK-HNNXBMFYSA-N
MW369.85 g/mol
LogP3.78
Rot. Bonds2

About 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one

1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one (PubChem CID 59822216) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
PubChem CID59822216
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C20H20ClN3O2/c1-13(25)10-15-12-24(9-8-22-15)20-16-4-2-3-5-18(16)26-19-7-6-14(21)11-17(19)23-20/h2-7,11,15,22H,8-10,12H2,1H3/t15-/m0/s1
InChIKeyYQGOTGYOXFSTDK-HNNXBMFYSA-N
XLogP3.78
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one with MolForge

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Related Compounds

2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
CID 25134759
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 66602295
[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
CID 163497391
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 66601915
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 25135225
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 66602055
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
CID 66601570
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 66647584
(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylpentanoic acid
CID 66647581
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
CID 66647408
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-cyclopentylacetic acid
CID 66650225

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one?
The IUPAC name of 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one (CID 59822216) is 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one is CC(=O)C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1.
What is the InChIKey of 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one?
The InChIKey is YQGOTGYOXFSTDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(25)10-15-12-24(9-8-22-15)20-16-4-2-3-5-18(16)26-19-7-6-14(21)11-17(19)23-20/h2-7,11,15,22H,8-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one?
1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one has a molecular weight of 369.85 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one is sourced from PubChem (CID 59822216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).