2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C18H18BrNO — CID 949223

IUPAC2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(CBr)N1CCc2ccccc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H18BrNO/c19-12-18(21)20-11-10-15-8-4-5-9-16(15)17(13-20)14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m1/s1
InChIKeyOCAVIGFZAPRJPF-QGZVFWFLSA-N
MW344.25 g/mol
LogP3.60
Rot. Bonds2

About 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 949223) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID949223
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(CBr)N1CCc2ccccc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H18BrNO/c19-12-18(21)20-11-10-15-8-4-5-9-16(15)17(13-20)14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m1/s1
InChIKeyOCAVIGFZAPRJPF-QGZVFWFLSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
CID 165027492
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
4-amino-1-(8-chloro-7-hydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 10689791
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea
CID 59644422
1-(4-oxo-3-phenylpiperidine-1-carbonyl)-3-phenylpiperidin-4-one
CID 23643625
3-cyclopentylsulfonyl-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 56829348
3,3-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]butanamide
CID 94482519
N-[2-oxo-2-(4-oxo-3-phenylpiperidin-1-yl)ethyl]acetamide
CID 11999738

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 949223) is 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(CBr)N1CCc2ccccc2[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is OCAVIGFZAPRJPF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18BrNO/c19-12-18(21)20-11-10-15-8-4-5-9-16(15)17(13-20)14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m1/s1.
What are the key properties of 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 344.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 949223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).