(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline

C21H20N2 — CID 132596105

IUPAC(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline
SMILESc1ccc(C[C@@H]2Nc3ccccc3N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H20N2/c1-3-9-16(10-4-1)15-20-21(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)22-20/h1-14,20-23H,15H2/t20-,21+/m0/s1
InChIKeyQBXRECQOMFNOAJ-LEWJYISDSA-N
MW300.41 g/mol
LogP4.88
Rot. Bonds3

About (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline

(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline (PubChem CID 132596105) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline
PubChem CID132596105
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline
SMILESc1ccc(C[C@@H]2Nc3ccccc3N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H20N2/c1-3-9-16(10-4-1)15-20-21(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)22-20/h1-14,20-23H,15H2/t20-,21+/m0/s1
InChIKeyQBXRECQOMFNOAJ-LEWJYISDSA-N
XLogP4.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

Analyze (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline 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 (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline (CID 132596105) is (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline is c1ccc(C[C@@H]2Nc3ccccc3N[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline?
The InChIKey is QBXRECQOMFNOAJ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H20N2/c1-3-9-16(10-4-1)15-20-21(17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)22-20/h1-14,20-23H,15H2/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline?
(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline has a molecular weight of 300.41 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 132596105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).