2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one

C13H16BrNO — CID 104525155

IUPAC2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCBr
InChIInChI=1S/C13H16BrNO/c14-8-4-10-15-9-3-6-11-5-1-2-7-12(11)13(15)16/h1-2,5,7H,3-4,6,8-10H2
InChIKeyBIESOQGOKQTSMN-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.86
Rot. Bonds3

About 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one

2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525155) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525155
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCBr
InChIInChI=1S/C13H16BrNO/c14-8-4-10-15-9-3-6-11-5-1-2-7-12(11)13(15)16/h1-2,5,7H,3-4,6,8-10H2
InChIKeyBIESOQGOKQTSMN-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.86
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

4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526005
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525155) is 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is BIESOQGOKQTSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-8-4-10-15-9-3-6-11-5-1-2-7-12(11)13(15)16/h1-2,5,7H,3-4,6,8-10H2.
What are the key properties of 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 282.18 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).