7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C21H21Cl2N3O3 — CID 163338890

IUPAC7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1Nc2cc(Cl)ccc2OCC1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N3O3/c22-15-2-1-3-17(11-15)25-6-8-26(9-7-25)20(27)10-14-13-29-19-5-4-16(23)12-18(19)24-21(14)28/h1-5,11-12,14H,6-10,13H2,(H,24,28)
InChIKeyGPQUVSSGXIVORS-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.68
Rot. Bonds3

About 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 163338890) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID163338890
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1Nc2cc(Cl)ccc2OCC1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N3O3/c22-15-2-1-3-17(11-15)25-6-8-26(9-7-25)20(27)10-14-13-29-19-5-4-16(23)12-18(19)24-21(14)28/h1-5,11-12,14H,6-10,13H2,(H,24,28)
InChIKeyGPQUVSSGXIVORS-UHFFFAOYSA-N
XLogP3.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338900
3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338566
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)ethanone
CID 53034118
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3S)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]ethanone
CID 95055974
(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9208409
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 50806706
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
5-(4-chlorophenyl)-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437904
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 163338890) is 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1Nc2cc(Cl)ccc2OCC1CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is GPQUVSSGXIVORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c22-15-2-1-3-17(11-15)25-6-8-26(9-7-25)20(27)10-14-13-29-19-5-4-16(23)12-18(19)24-21(14)28/h1-5,11-12,14H,6-10,13H2,(H,24,28).
What are the key properties of 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 434.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 163338890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).