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

C14H19NO3 — CID 104537376

IUPAC1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H19NO3/c1-18-10-8-14(17)15-9-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,13,16H,4,7-10H2,1H3
InChIKeyIYMVTCAYQAGMGN-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.88
Rot. Bonds3

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

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one (PubChem CID 104537376) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
PubChem CID104537376
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H19NO3/c1-18-10-8-14(17)15-9-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,13,16H,4,7-10H2,1H3
InChIKeyIYMVTCAYQAGMGN-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2-methoxyethanone
CID 104537325
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
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
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-[(5R)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one
CID 97353453
1-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-3-(oxan-4-yloxy)propan-1-one
CID 97353454
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112603238
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one (CID 104537376) is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one is COCCC(=O)N1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one?
The InChIKey is IYMVTCAYQAGMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-10-8-14(17)15-9-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,13,16H,4,7-10H2,1H3.
What are the key properties of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one?
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one has a molecular weight of 249.31 g/mol, XLogP of 1.88, 3 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)-3-methoxypropan-1-one is sourced from PubChem (CID 104537376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).