(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine

C15H20BrN3O — CID 167766293

IUPAC(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
SMILESCN1CCN(/N=C2/CCCOc3cc(Br)ccc32)CC1
InChIInChI=1S/C15H20BrN3O/c1-18-6-8-19(9-7-18)17-14-3-2-10-20-15-11-12(16)4-5-13(14)15/h4-5,11H,2-3,6-10H2,1H3/b17-14-
InChIKeyNGJMKJPNNQRDLW-VKAVYKQESA-N
MW338.25 g/mol
LogP2.57
Rot. Bonds1

About (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine

(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine (PubChem CID 167766293) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine.

Molecular Properties

Compound Name(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
PubChem CID167766293
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
SMILESCN1CCN(/N=C2/CCCOc3cc(Br)ccc32)CC1
InChIInChI=1S/C15H20BrN3O/c1-18-6-8-19(9-7-18)17-14-3-2-10-20-15-11-12(16)4-5-13(14)15/h4-5,11H,2-3,6-10H2,1H3/b17-14-
InChIKeyNGJMKJPNNQRDLW-VKAVYKQESA-N
XLogP2.57
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine?
The IUPAC name of (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine (CID 167766293) is (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine.
What is the SMILES notation for (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine?
The canonical SMILES for (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine is CN1CCN(/N=C2/CCCOc3cc(Br)ccc32)CC1.
What is the InChIKey of (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine?
The InChIKey is NGJMKJPNNQRDLW-VKAVYKQESA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-18-6-8-19(9-7-18)17-14-3-2-10-20-15-11-12(16)4-5-13(14)15/h4-5,11H,2-3,6-10H2,1H3/b17-14-.
What are the key properties of (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine?
(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine has a molecular weight of 338.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine is sourced from PubChem (CID 167766293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).