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

C18H19N3O — CID 16352

IUPAC6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C18H19N3O/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKeyDHRIRNHMKXDGPC-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.12
Rot. Bonds

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

6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 16352) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID16352
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C18H19N3O/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKeyDHRIRNHMKXDGPC-UHFFFAOYSA-N
XLogP3.12
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 16352) is 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is DHRIRNHMKXDGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 293.37 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 16352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).