benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone

C21H12Cl3NO — CID 132531673

IUPACbenzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone
SMILESO=C(c1c(Cl)cc(Cl)cc1Cl)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H12Cl3NO/c22-15-11-16(23)20(17(24)12-15)21(26)25-18-7-3-1-5-13(18)9-10-14-6-2-4-8-19(14)25/h1-12H
InChIKeyIDGMGPQPZYCZJK-UHFFFAOYSA-N
MW400.69 g/mol
LogP7.11
Rot. Bonds1

About benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone

benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone (PubChem CID 132531673) has the molecular formula C21H12Cl3NO and a molecular weight of 400.69 g/mol. Its IUPAC name is benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone.

Molecular Properties

Compound Namebenzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone
PubChem CID132531673
Molecular FormulaC21H12Cl3NO
Molecular Weight400.69 g/mol
Exact Mass399.00
IUPAC Namebenzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone
SMILESO=C(c1c(Cl)cc(Cl)cc1Cl)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C21H12Cl3NO/c22-15-11-16(23)20(17(24)12-15)21(26)25-18-7-3-1-5-13(18)9-10-14-6-2-4-8-19(14)25/h1-12H
InChIKeyIDGMGPQPZYCZJK-UHFFFAOYSA-N
XLogP7.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

benzo[b][1]benzazepin-11-yl(phenyl)methanone
CID 571066
benzo[b][1]benzazepine-11-carbonylazanium bromide
CID 139146710
3-bromobenzo[b][1]benzazepine-11-carboxamide
CID 71449990
5-(benzo[b][1]benzazepine-11-carbonyl)furan-3-carboxamide
CID 167877748
1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
CID 90679975
phenyl benzo[b][1]benzazepine-11-carboxylate
CID 110168207
2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride
CID 86257701
bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
CID 139194666
2-phenyl-1-(2,4,6-trichlorophenyl)ethanone
CID 105349057
(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 155527744
2,9-dichlorobenzo[b][1]benzazepine-11-carboxamide
CID 70516216
[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
CID 70257091

Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone?
The IUPAC name of benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone (CID 132531673) is benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone.
What is the SMILES notation for benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone?
The canonical SMILES for benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone is O=C(c1c(Cl)cc(Cl)cc1Cl)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone?
The InChIKey is IDGMGPQPZYCZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3NO/c22-15-11-16(23)20(17(24)12-15)21(26)25-18-7-3-1-5-13(18)9-10-14-6-2-4-8-19(14)25/h1-12H.
What are the key properties of benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone?
benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone has a molecular weight of 400.69 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzazepin-11-yl-(2,4,6-trichlorophenyl)methanone is sourced from PubChem (CID 132531673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).