2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C21H25N3O4 — CID 6433327

IUPAC2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCN1Cc2ccccc2Nc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C17H21N3.C4H4O4/c1-19(2)11-12-20-13-14-7-3-4-8-15(14)18-16-9-5-6-10-17(16)20;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGJTWVSHRUYJFEB-BTJKTKAUSA-N
MW383.45 g/mol
LogP0.27
Rot. Bonds5

About 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433327) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433327
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCN1Cc2ccccc2Nc2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C17H21N3.C4H4O4/c1-19(2)11-12-20-13-14-7-3-4-8-15(14)18-16-9-5-6-10-17(16)20;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGJTWVSHRUYJFEB-BTJKTKAUSA-N
XLogP0.27
TPSA97.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.27
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[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433327) is 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCN1Cc2ccccc2Nc2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is GJTWVSHRUYJFEB-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H21N3.C4H4O4/c1-19(2)11-12-20-13-14-7-3-4-8-15(14)18-16-9-5-6-10-17(16)20;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-(6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 383.45 g/mol, XLogP of 0.27, 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[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).