ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate

C25H30ClN3O3 — CID 19004096

IUPACethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H30ClN3O3/c1-2-31-24(30)10-4-3-7-13-28-14-16-29(17-15-28)25-20-18-19(26)11-12-22(20)32-23-9-6-5-8-21(23)27-25/h5-6,8-9,11-12,18H,2-4,7,10,13-17H2,1H3
InChIKeyOMOKMRLPUJILEE-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.27
Rot. Bonds7

About ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate

ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate (PubChem CID 19004096) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
PubChem CID19004096
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Nameethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C25H30ClN3O3/c1-2-31-24(30)10-4-3-7-13-28-14-16-29(17-15-28)25-20-18-19(26)11-12-22(20)32-23-9-6-5-8-21(23)27-25/h5-6,8-9,11-12,18H,2-4,7,10,13-17H2,1H3
InChIKeyOMOKMRLPUJILEE-UHFFFAOYSA-N
XLogP5.27
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate with MolForge

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Related Compounds

ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 25134524
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 161347412
10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940416
N-[6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]-3-methylbutanamide
CID 42685514
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
CID 66601963
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
methyl 3-oxo-3-[(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)amino]propanoate
CID 42685305

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate?
The IUPAC name of ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate (CID 19004096) is ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate is CCOC(=O)CCCCCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate?
The InChIKey is OMOKMRLPUJILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-2-31-24(30)10-4-3-7-13-28-14-16-29(17-15-28)25-20-18-19(26)11-12-22(20)32-23-9-6-5-8-21(23)27-25/h5-6,8-9,11-12,18H,2-4,7,10,13-17H2,1H3.
What are the key properties of ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate?
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate has a molecular weight of 455.99 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate is sourced from PubChem (CID 19004096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).