(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C19H21NO2 — CID 160690274

IUPAC(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(CCc3ccccc3O)c2N1
InChIInChI=1S/C19H21NO2/c1-13-11-17(21)12-16-7-4-6-15(19(16)20-13)10-9-14-5-2-3-8-18(14)22/h2-8,13,20,22H,9-12H2,1H3/t13-/m1/s1
InChIKeyKQOUIVKRTKCXTO-CYBMUJFWSA-N
MW295.38 g/mol
LogP3.49
Rot. Bonds3

About (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 160690274) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID160690274
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(CCc3ccccc3O)c2N1
InChIInChI=1S/C19H21NO2/c1-13-11-17(21)12-16-7-4-6-15(19(16)20-13)10-9-14-5-2-3-8-18(14)22/h2-8,13,20,22H,9-12H2,1H3/t13-/m1/s1
InChIKeyKQOUIVKRTKCXTO-CYBMUJFWSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one 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 (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 160690274) is (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is C[C@@H]1CC(=O)Cc2cccc(CCc3ccccc3O)c2N1.
What is the InChIKey of (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is KQOUIVKRTKCXTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-11-17(21)12-16-7-4-6-15(19(16)20-13)10-9-14-5-2-3-8-18(14)22/h2-8,13,20,22H,9-12H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
(2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 295.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 160690274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).