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

C18H16BrNO — CID 46702759

IUPAC5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one
SMILESCc1ccc(C2=C(Br)c3ccccc3CC(=O)N2C)cc1
InChIInChI=1S/C18H16BrNO/c1-12-7-9-13(10-8-12)18-17(19)15-6-4-3-5-14(15)11-16(21)20(18)2/h3-10H,11H2,1-2H3
InChIKeyOCILABZJDCWSEQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.23
Rot. Bonds1

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

5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one (PubChem CID 46702759) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one
PubChem CID46702759
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one
SMILESCc1ccc(C2=C(Br)c3ccccc3CC(=O)N2C)cc1
InChIInChI=1S/C18H16BrNO/c1-12-7-9-13(10-8-12)18-17(19)15-6-4-3-5-14(15)11-16(21)20(18)2/h3-10H,11H2,1-2H3
InChIKeyOCILABZJDCWSEQ-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-butyl-4-(4-fluorophenyl)-1H-3-benzazepin-2-one
CID 46702634
5-bromo-3-butyl-4-(3-methylphenyl)-1H-3-benzazepin-2-one
CID 46702761
3-bromo-2-nitro-1H-indene
CID 170225777
1-methyl-3,4,5,6-tetrahydrobenzo[h]quinolin-2-one
CID 24974677
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605
5-methyl-6-oxo-7H-benzo[d][1]benzazepine-1-carboxamide
CID 173108366
2-(dimethylamino)-4H-isoquinoline-1,3-dione
CID 13362905
2-methyl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 910121
2-(3-methoxypropyl)-4H-isoquinoline-1,3-dione
CID 20551260
2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione
CID 83170627
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one?
The IUPAC name of 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one (CID 46702759) is 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one?
The canonical SMILES for 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one is Cc1ccc(C2=C(Br)c3ccccc3CC(=O)N2C)cc1.
What is the InChIKey of 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one?
The InChIKey is OCILABZJDCWSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-12-7-9-13(10-8-12)18-17(19)15-6-4-3-5-14(15)11-16(21)20(18)2/h3-10H,11H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one?
5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one has a molecular weight of 342.24 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-4-(4-methylphenyl)-1H-3-benzazepin-2-one is sourced from PubChem (CID 46702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).