8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

C17H16ClN3O — CID 2170

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IUPAC8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIInChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChIKeyQWGDMFLQWFTERH-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.43
Rot. Bonds

About 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (PubChem CID 2170) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
PubChem CID2170
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIInChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
InChIKeyQWGDMFLQWFTERH-UHFFFAOYSA-N
XLogP3.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3964
Loxapine Succinate
CID 71399
Loxapine Hydrochloride
CID 71400
Dibenz(b,f)(1,4)oxazepine, 11-(4-methyl-1-piperazinyl)-
CID 16352
8-Hydroxyamoxapine
CID 43656
Isoloxapine
CID 10381810
8-Hydroxyloxapine
CID 43655
7-Hydroxyamoxapine
CID 162242
7-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]oxazepine
CID 11846300
8-chloro-N-(2-piperazin-1-ylethyl)-5H-benzo[b][1,4]benzoxazepin-6-imine
CID 168269328
3-Chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 10269628
7-Hydroxyloxapine
CID 193253

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (CID 2170) is 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2.
What is the InChIKey of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The InChIKey is QWGDMFLQWFTERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2.
What are the key properties of 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine has a molecular weight of 313.79 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 2170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).