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

C18H18ClN3O — CID 3964

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IUPAC8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyXJGVXQDUIWGIRW-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.77
Rot. Bonds

About 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 3964) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID3964
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKeyXJGVXQDUIWGIRW-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 Succinate
CID 71399
Dibenz(b,f)(1,4)oxazepine, 11-(4-methyl-1-piperazinyl)-
CID 16352
8-Hydroxyamoxapine
CID 43656
Loxapine Hydrochloride
CID 71400
Isoloxapine
CID 10381810
2-Chloro-11-(4-methylpiperazino)dibenz[b,f]oxepin
CID 32224
1-(2-Chlorodibenzo[b,f]oxepin-10-yl)-4-methylpiperazine
CID 12765116
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 3964) is 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is XJGVXQDUIWGIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
8-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 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 3964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).