4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C20H22ClN3O — CID 90798798

IUPAC4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCC(C)N1CCN(C2=Nc3c(Cl)cccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H22ClN3O/c1-14(2)23-10-12-24(13-11-23)20-15-6-3-4-8-17(15)25-18-9-5-7-16(21)19(18)22-20/h3-9,14H,10-13H2,1-2H3
InChIKeyXZSWAINEDIXDRO-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.55
Rot. Bonds1

About 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 90798798) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID90798798
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCC(C)N1CCN(C2=Nc3c(Cl)cccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H22ClN3O/c1-14(2)23-10-12-24(13-11-23)20-15-6-3-4-8-17(15)25-18-9-5-7-16(21)19(18)22-20/h3-9,14H,10-13H2,1-2H3
InChIKeyXZSWAINEDIXDRO-UHFFFAOYSA-N
XLogP4.55
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
CID 167859936
6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride
CID 68949570
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399
4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 91439010
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940416
1-[2-(bromomethyl)-6-chlorophenyl]-4-propan-2-ylpiperazine
CID 114067681
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46335398

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 90798798) is 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CC(C)N1CCN(C2=Nc3c(Cl)cccc3Oc3ccccc32)CC1.
What is the InChIKey of 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is XZSWAINEDIXDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-14(2)23-10-12-24(13-11-23)20-15-6-3-4-8-17(15)25-18-9-5-7-16(21)19(18)22-20/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 355.87 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 90798798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).