3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C24H30N2O2 — CID 166186847

IUPAC3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1ccc2c(c1)CCN(C/C=C/CN1CCc3ccc(O)cc3CC1)CC2
InChIInChI=1S/C24H30N2O2/c27-23-5-3-19-7-13-25(15-9-21(19)17-23)11-1-2-12-26-14-8-20-4-6-24(28)18-22(20)10-16-26/h1-6,17-18,27-28H,7-16H2/b2-1+
InChIKeyZODAOLFSNXEDGL-OWOJBTEDSA-N
MW378.52 g/mol
LogP3.16
Rot. Bonds4

About 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 166186847) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID166186847
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1ccc2c(c1)CCN(C/C=C/CN1CCc3ccc(O)cc3CC1)CC2
InChIInChI=1S/C24H30N2O2/c27-23-5-3-19-7-13-25(15-9-21(19)17-23)11-1-2-12-26-14-8-20-4-6-24(28)18-22(20)10-16-26/h1-6,17-18,27-28H,7-16H2/b2-1+
InChIKeyZODAOLFSNXEDGL-OWOJBTEDSA-N
XLogP3.16
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 166186847) is 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is Oc1ccc2c(c1)CCN(C/C=C/CN1CCc3ccc(O)cc3CC1)CC2.
What is the InChIKey of 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is ZODAOLFSNXEDGL-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-23-5-3-19-7-13-25(15-9-21(19)17-23)11-1-2-12-26-14-8-20-4-6-24(28)18-22(20)10-16-26/h1-6,17-18,27-28H,7-16H2/b2-1+.
What are the key properties of 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 378.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 166186847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).