(3R)-3-(dicyclobutylamino)-8-fluoro-3,4-dihydro-2H-1-benzopyran-5-carboxamide

• ChemBase ID: 129295
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: C1CC(C1)N(C1CCC1)[C@@H]1Cc2c(ccc(c2OC1)F)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F
• InChI: InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1
• InChIKey: MQTUXRKNJYPMCG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(dicyclobutylamino)-8-fluoro-3,4-dihydro-2H-1-benzopyran-5-carboxamide
• IUPAC Traditional name: robalzotan
• Synonyms: Robalzotan

Database IDs

• CAS Number: 169758-66-1
• PubChem SID: 162223589
• PubChem CID: 3055171
• Unique Ingredient Identifier: I18M56OGME
• Wikipedia Title: Robalzotan

CALCULATED PROPERTIES

• Acid pKa: 14.230541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33932728
• LogD (pH = 7.4): 1.336289
• Log P: 2.7474833
• Molar Refractivity: 86.4393 cm^3
• Polarizability: 33.036285 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled