[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine

• ChemBase ID: 129386
• Molecular Formular: C22H21FN2O
• Molecular Mass: 348.4133432
• Monoisotopic Mass: 348.16379152
• SMILES: C1Cc2ccccc2O[C@H]1CNCc1cncc(c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cncc(c1)CNC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1
• InChIKey: HKFMQJUJWSFOLY-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: sarizotan
• Synonyms: Sarizotan

Database IDs

• CAS Number: 177975-08-5
• PubChem SID: 162223680
• PubChem CID: 6918388
• Chemspider ID: 2319847
• Unique Ingredient Identifier: 467LU0UCUW
• Wikipedia Title: Sarizotan

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1919601
• LogD (pH = 7.4): 2.546678
• Log P: 4.2921233
• Molar Refractivity: 100.6347 cm^3
• Polarizability: 40.24926 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Discontinued
• Pregnancy Category: N/A