2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate

C21H24N2O5 — CID 6433739

IUPAC2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCC1Oc2ccccc2Nc2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-19(2)12-11-16-13-7-3-4-8-14(13)18-15-9-5-6-10-17(15)20-16;5-3(6)1-2-4(7)8/h3-10,16,18H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYLJTUHLUWGVHJA-WLHGVMLRSA-N
MW384.43 g/mol
LogP0.78
Rot. Bonds5

About 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate

2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433739) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433739
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCC1Oc2ccccc2Nc2ccccc21.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C17H20N2O.C4H4O4/c1-19(2)12-11-16-13-7-3-4-8-14(13)18-15-9-5-6-10-17(15)20-16;5-3(6)1-2-4(7)8/h3-10,16,18H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYLJTUHLUWGVHJA-WLHGVMLRSA-N
XLogP0.78
TPSA103.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6433739) is 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCC1Oc2ccccc2Nc2ccccc21.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is YLJTUHLUWGVHJA-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20N2O.C4H4O4/c1-19(2)12-11-16-13-7-3-4-8-14(13)18-15-9-5-6-10-17(15)20-16;5-3(6)1-2-4(7)8/h3-10,16,18H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate?
2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 384.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1,5]benzoxazepin-6-yl)ethyl-dimethylazanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).