1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one

C23H28ClN3O2 — CID 169212751

IUPAC1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2ccccc2N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O2/c24-20-8-2-4-10-22(20)26-15-13-25(14-16-26)11-5-6-12-27-21-9-3-1-7-19(21)17-29-18-23(27)28/h1-4,7-10H,5-6,11-18H2
InChIKeyQHMZIVWFCCLHSJ-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one

1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 169212751) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one
PubChem CID169212751
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2ccccc2N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O2/c24-20-8-2-4-10-22(20)26-15-13-25(14-16-26)11-5-6-12-27-21-9-3-1-7-19(21)17-29-18-23(27)28/h1-4,7-10H,5-6,11-18H2
InChIKeyQHMZIVWFCCLHSJ-UHFFFAOYSA-N
XLogP3.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.81
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

2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
CID 162324636
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
5-chloro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10597866
4-[4-(2-chlorophenyl)piperazin-1-yl]butanehydrazide
CID 63571743
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
1'-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]spiro[1,3-dioxolane-2,2'-3H-indole]-4,5-dione
CID 139958738
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2-phenylindene-1,3-dione
CID 3039724
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 57467408
1-(3-azidopropyl)-4-(2-chlorophenyl)piperazine
CID 61396678

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one (CID 169212751) is 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one is O=C1COCc2ccccc2N1CCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is QHMZIVWFCCLHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c24-20-8-2-4-10-22(20)26-15-13-25(14-16-26)11-5-6-12-27-21-9-3-1-7-19(21)17-29-18-23(27)28/h1-4,7-10H,5-6,11-18H2.
What are the key properties of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one?
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 413.95 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 169212751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).