1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride

C20H21ClN2O2 — CID 43834127

IUPAC1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride
SMILESO=C(C[NH+]1CCOCC1)N1c2ccccc2C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C20H20N2O2.ClH/c23-20(15-21-11-13-24-14-12-21)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22;/h1-10H,11-15H2;1H
InChIKeyWRHHZSQZZKMPJZ-UHFFFAOYSA-N
MW356.85 g/mol
LogP-1.25
Rot. Bonds2

About 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride

1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride (PubChem CID 43834127) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride.

Molecular Properties

Compound Name1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride
PubChem CID43834127
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride
SMILESO=C(C[NH+]1CCOCC1)N1c2ccccc2C=Cc2ccccc21.[Cl-]
InChIInChI=1S/C20H20N2O2.ClH/c23-20(15-21-11-13-24-14-12-21)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22;/h1-10H,11-15H2;1H
InChIKeyWRHHZSQZZKMPJZ-UHFFFAOYSA-N
XLogP-1.25
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride?
The IUPAC name of 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride (CID 43834127) is 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride.
What is the SMILES notation for 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride?
The canonical SMILES for 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride is O=C(C[NH+]1CCOCC1)N1c2ccccc2C=Cc2ccccc21.[Cl-].
What is the InChIKey of 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride?
The InChIKey is WRHHZSQZZKMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.ClH/c23-20(15-21-11-13-24-14-12-21)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22;/h1-10H,11-15H2;1H.
What are the key properties of 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride?
1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride has a molecular weight of 356.85 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride is sourced from PubChem (CID 43834127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).