1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone

C13H16BrNO3 — CID 136545935

IUPAC1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
SMILESCOc1ccc(Br)c2c1CCN(C(=O)CO)CC2
InChIInChI=1S/C13H16BrNO3/c1-18-12-3-2-11(14)9-4-6-15(13(17)8-16)7-5-10(9)12/h2-3,16H,4-8H2,1H3
InChIKeyNCNMEFVWBPYNBA-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.38
Rot. Bonds2

About 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone

1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone (PubChem CID 136545935) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
PubChem CID136545935
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
SMILESCOc1ccc(Br)c2c1CCN(C(=O)CO)CC2
InChIInChI=1S/C13H16BrNO3/c1-18-12-3-2-11(14)9-4-6-15(13(17)8-16)7-5-10(9)12/h2-3,16H,4-8H2,1H3
InChIKeyNCNMEFVWBPYNBA-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82582275
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 69451748
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70754980
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
ethyl (2S)-2-amino-4-bromo-7-methoxy-1,3-dihydroindene-2-carboxylate
CID 100991299
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-(5-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfonylethanone
CID 136531828
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797124
3-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone?
The IUPAC name of 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone (CID 136545935) is 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone is COc1ccc(Br)c2c1CCN(C(=O)CO)CC2.
What is the InChIKey of 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone?
The InChIKey is NCNMEFVWBPYNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-12-3-2-11(14)9-4-6-15(13(17)8-16)7-5-10(9)12/h2-3,16H,4-8H2,1H3.
What are the key properties of 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone?
1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone has a molecular weight of 314.18 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone is sourced from PubChem (CID 136545935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).