5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one

C21H22BrNO — CID 46702761

IUPAC5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one
SMILESCCCCN1C(=O)Cc2ccccc2C(Br)=C1c1cccc(C)c1
InChIInChI=1S/C21H22BrNO/c1-3-4-12-23-19(24)14-16-9-5-6-11-18(16)20(22)21(23)17-10-7-8-15(2)13-17/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyPIYXTJJUBOHARZ-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.40
Rot. Bonds4

About 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one

5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one (PubChem CID 46702761) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one
PubChem CID46702761
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one
SMILESCCCCN1C(=O)Cc2ccccc2C(Br)=C1c1cccc(C)c1
InChIInChI=1S/C21H22BrNO/c1-3-4-12-23-19(24)14-16-9-5-6-11-18(16)20(22)21(23)17-10-7-8-15(2)13-17/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyPIYXTJJUBOHARZ-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one 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

5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one
CID 46702634
5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one
CID 46702759
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
(2Z)-2-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)-3H-inden-1-one
CID 58659765
1-[3-(3-methylphenyl)phenyl]-9H-fluorene
CID 159755340
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 69445322
bis(9H-fluorene);pentane
CID 159146463
1,5-dihexadecyl-3,7-dihydropyrrolo[2,3-f]indole-2,6-dione
CID 118343384

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one?
The IUPAC name of 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one (CID 46702761) is 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one.
What is the SMILES notation for 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one?
The canonical SMILES for 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one is CCCCN1C(=O)Cc2ccccc2C(Br)=C1c1cccc(C)c1.
What is the InChIKey of 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one?
The InChIKey is PIYXTJJUBOHARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO/c1-3-4-12-23-19(24)14-16-9-5-6-11-18(16)20(22)21(23)17-10-7-8-15(2)13-17/h5-11,13H,3-4,12,14H2,1-2H3.
What are the key properties of 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one?
5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one has a molecular weight of 384.32 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one is sourced from PubChem (CID 46702761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).