1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one

C16H23NO4 — CID 68529668

IUPAC1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCCO)CC2
InChIInChI=1S/C16H23NO4/c1-20-14-10-12-5-7-17(16(19)4-3-9-18)8-6-13(12)11-15(14)21-2/h10-11,18H,3-9H2,1-2H3
InChIKeyRPFSJKBVVSJZJV-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.40
Rot. Bonds5

About 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one

1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one (PubChem CID 68529668) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
PubChem CID68529668
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CCCO)CC2
InChIInChI=1S/C16H23NO4/c1-20-14-10-12-5-7-17(16(19)4-3-9-18)8-6-13(12)11-15(14)21-2/h10-11,18H,3-9H2,1-2H3
InChIKeyRPFSJKBVVSJZJV-UHFFFAOYSA-N
XLogP1.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-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

3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111109687
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111807197
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(furan-2-yl)propan-1-one
CID 56819353
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
N-cyclopropyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113115388

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one (CID 68529668) is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one is COc1cc2c(cc1OC)CCN(C(=O)CCCO)CC2.
What is the InChIKey of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one?
The InChIKey is RPFSJKBVVSJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-14-10-12-5-7-17(16(19)4-3-9-18)8-6-13(12)11-15(14)21-2/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one?
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one has a molecular weight of 293.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one is sourced from PubChem (CID 68529668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).