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'}

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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).