8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C17H18INO — CID 15926239

IUPAC8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(I)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C17H18INO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
InChIKeyJGBTWNOVLISURM-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.62
Rot. Bonds1

About 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 15926239) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID15926239
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC Name8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(I)c(O)cc2C(c2ccccc2)C1
InChIInChI=1S/C17H18INO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
InChIKeyJGBTWNOVLISURM-UHFFFAOYSA-N
XLogP3.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 15926239) is 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(I)c(O)cc2C(c2ccccc2)C1.
What is the InChIKey of 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is JGBTWNOVLISURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3.
What are the key properties of 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 379.24 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 15926239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).