(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H17NO3 — CID 14156215

IUPAC(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@@H]2O)cc1
InChIInChI=1S/C17H17NO3/c1-21-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-17(20)16(14)19/h2-9,14,16,19H,10H2,1H3,(H,18,20)/t14-,16+/m0/s1
InChIKeyKBPUICUMLVPHTL-GOEBONIOSA-N
MW283.33 g/mol
LogP2.33
Rot. Bonds2

About (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 14156215) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID14156215
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@@H]2O)cc1
InChIInChI=1S/C17H17NO3/c1-21-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-17(20)16(14)19/h2-9,14,16,19H,10H2,1H3,(H,18,20)/t14-,16+/m0/s1
InChIKeyKBPUICUMLVPHTL-GOEBONIOSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-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 (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 14156215) is (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3ccccc3NC(=O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KBPUICUMLVPHTL-GOEBONIOSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-17(20)16(14)19/h2-9,14,16,19H,10H2,1H3,(H,18,20)/t14-,16+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 283.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 14156215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).