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

C23H26ClN3O3 — CID 19004079

IUPACethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H26ClN3O3/c1-2-29-22(28)8-5-11-26-12-14-27(15-13-26)23-18-16-17(24)9-10-20(18)30-21-7-4-3-6-19(21)25-23/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3
InChIKeyGHYZZUDWBSVYDJ-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.48
Rot. Bonds5

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

ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate (PubChem CID 19004079) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
PubChem CID19004079
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Nameethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H26ClN3O3/c1-2-29-22(28)8-5-11-26-12-14-27(15-13-26)23-18-16-17(24)9-10-20(18)30-21-7-4-3-6-19(21)25-23/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3
InChIKeyGHYZZUDWBSVYDJ-UHFFFAOYSA-N
XLogP4.48
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate (CID 19004079) is ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate?
The InChIKey is GHYZZUDWBSVYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-2-29-22(28)8-5-11-26-12-14-27(15-13-26)23-18-16-17(24)9-10-20(18)30-21-7-4-3-6-19(21)25-23/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3.
What are the key properties of ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate?
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate has a molecular weight of 427.93 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate is sourced from PubChem (CID 19004079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).