6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C23H29N3O — CID 18940413

IUPAC6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCCCCCCN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C23H29N3O/c1-2-3-4-9-14-25-15-17-26(18-16-25)23-19-10-5-7-12-21(19)27-22-13-8-6-11-20(22)24-23/h5-8,10-13H,2-4,9,14-18H2,1H3
InChIKeyZLQRMVNJSCKKEU-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.07
Rot. Bonds5

About 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 18940413) has the molecular formula C23H29N3O and a molecular weight of 363.50 g/mol. Its IUPAC name is 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID18940413
Molecular FormulaC23H29N3O
Molecular Weight363.50 g/mol
Exact Mass363.23
IUPAC Name6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCCCCCCN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C23H29N3O/c1-2-3-4-9-14-25-15-17-26(18-16-25)23-19-10-5-7-12-21(19)27-22-13-8-6-11-20(22)24-23/h5-8,10-13H,2-4,9,14-18H2,1H3
InChIKeyZLQRMVNJSCKKEU-UHFFFAOYSA-N
XLogP5.07
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940416
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride
CID 68949570
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
6-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166248513
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 18940413) is 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CCCCCCN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is ZLQRMVNJSCKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-2-3-4-9-14-25-15-17-26(18-16-25)23-19-10-5-7-12-21(19)27-22-13-8-6-11-20(22)24-23/h5-8,10-13H,2-4,9,14-18H2,1H3.
What are the key properties of 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 363.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 18940413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).