ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate

C22H24ClN3O3 — CID 25134524

IUPACethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)C1CN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C22H24ClN3O3/c1-3-28-22(27)14(2)18-13-26(11-10-24-18)21-16-12-15(23)8-9-19(16)29-20-7-5-4-6-17(20)25-21/h4-9,12,14,18,24H,3,10-11,13H2,1-2H3/t14-,18?/m0/s1
InChIKeyFLADZJWAUQOIEY-PIVQAISJSA-N
MW413.91 g/mol
LogP4.00
Rot. Bonds3

About ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate

ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate (PubChem CID 25134524) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
PubChem CID25134524
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Nameethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)C1CN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C22H24ClN3O3/c1-3-28-22(27)14(2)18-13-26(11-10-24-18)21-16-12-15(23)8-9-19(16)29-20-7-5-4-6-17(20)25-21/h4-9,12,14,18,24H,3,10-11,13H2,1-2H3/t14-,18?/m0/s1
InChIKeyFLADZJWAUQOIEY-PIVQAISJSA-N
XLogP4.00
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate (CID 25134524) is ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate is CCOC(=O)[C@@H](C)C1CN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CCN1.
What is the InChIKey of ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
The InChIKey is FLADZJWAUQOIEY-PIVQAISJSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-28-22(27)14(2)18-13-26(11-10-24-18)21-16-12-15(23)8-9-19(16)29-20-7-5-4-6-17(20)25-21/h4-9,12,14,18,24H,3,10-11,13H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate has a molecular weight of 413.91 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate is sourced from PubChem (CID 25134524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).