1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone

C13H17NO3 — CID 104537325

IUPAC1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C13H17NO3/c1-17-9-13(16)14-8-4-7-12(15)10-5-2-3-6-11(10)14/h2-3,5-6,12,15H,4,7-9H2,1H3
InChIKeyRWWTWJVRKJBILK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.49
Rot. Bonds2

About 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone (PubChem CID 104537325) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
PubChem CID104537325
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C13H17NO3/c1-17-9-13(16)14-8-4-7-12(15)10-5-2-3-6-11(10)14/h2-3,5-6,12,15H,4,7-9H2,1H3
InChIKeyRWWTWJVRKJBILK-UHFFFAOYSA-N
XLogP1.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 104537337
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112603238
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylphenoxy)ethanone
CID 110709445
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
CID 114337429
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
CID 114335676
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 114337478

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone?
The IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone (CID 104537325) is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone?
The canonical SMILES for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone is COCC(=O)N1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone?
The InChIKey is RWWTWJVRKJBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-9-13(16)14-8-4-7-12(15)10-5-2-3-6-11(10)14/h2-3,5-6,12,15H,4,7-9H2,1H3.
What are the key properties of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone?
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone has a molecular weight of 235.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone is sourced from PubChem (CID 104537325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).