3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C18H18ClN3O — CID 10381810

IUPAC3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyAWHNHDGHHNGACT-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.77
Rot. Bonds

About 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 10381810) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID10381810
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyAWHNHDGHHNGACT-UHFFFAOYSA-N
XLogP3.77
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Amoxapine
CID 2170
Loxapine
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
1-Piperazinepropanoic acid, 4-dibenz(b,f)(1,4)oxazepin-11-yl-alpha,alpha-dimethyl-
CID 11567064
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 10381810) is 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is AWHNHDGHHNGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 327.81 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 10381810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).