7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C13H16BrNO — CID 61098978

IUPAC7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(Br)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C13H16BrNO/c1-2-11(14)9-6-7-12-10(8-9)4-3-5-13(16)15-12/h6-8,11H,2-5H2,1H3,(H,15,16)
InChIKeyXWPBECFDZGJINP-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.81
Rot. Bonds2

About 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61098978) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61098978
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(Br)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C13H16BrNO/c1-2-11(14)9-6-7-12-10(8-9)4-3-5-13(16)15-12/h6-8,11H,2-5H2,1H3,(H,15,16)
InChIKeyXWPBECFDZGJINP-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
6-(1-bromo-3-methylpentyl)-3,4-dihydro-1H-quinolin-2-one
CID 114876110
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
6-(1-bromo-3,3-dimethylbutyl)-3,4-dihydro-1H-quinolin-2-one
CID 61095920
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275
7-[bromo-(3-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 63442904
6-(1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 19854697
6-[bromo-(4-ethylphenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61096921
6-(1-hydroxybutan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 116964107
7-[bromo-(2-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096575

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61098978) is 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCC(Br)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is XWPBECFDZGJINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-2-11(14)9-6-7-12-10(8-9)4-3-5-13(16)15-12/h6-8,11H,2-5H2,1H3,(H,15,16).
What are the key properties of 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 282.18 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61098978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).