1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H23FN2O5 — CID 6434553

IUPAC1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+]1CCN(C2=Cc3ccccc3Oc3ccc(F)cc32)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H19FN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUNLPFQNWMODWEI-BTJKTKAUSA-N
MW426.44 g/mol
LogP0.64
Rot. Bonds3

About 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate

1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434553) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434553
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+]1CCN(C2=Cc3ccccc3Oc3ccc(F)cc32)CC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H19FN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUNLPFQNWMODWEI-BTJKTKAUSA-N
XLogP0.64
TPSA94.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434553) is 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+]1CCN(C2=Cc3ccccc3Oc3ccc(F)cc32)CC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is UNLPFQNWMODWEI-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H19FN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate?
1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 426.44 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).