(4aS,8aS)-5-{6-[(4-fluorophenyl)methyl]pyridine-3-carbonyl}-1,4a-dimethyl-decahydro-1,5-naphthyridine

• ChemBase ID: 62142
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: N1([C@@]2([C@@H](N(CCC2)C)CCC1)C)C(=O)c1cnc(Cc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1ccc(cn1)C(=O)N1CCC[C@H]2[C@]1(C)CCCN2C
• InChI: InChI=1S/C23H28FN3O/c1-23-12-4-13-26(2)21(23)5-3-14-27(23)22(28)18-8-11-20(25-16-18)15-17-6-9-19(24)10-7-17/h6-11,16,21H,3-5,12-15H2,1-2H3/t21-,23-/m0/s1
• InChIKey: PEGWXHPUZXECPH-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-5-{6-[(4-fluorophenyl)methyl]pyridine-3-carbonyl}-1,4a-dimethyl-decahydro-1,5-naphthyridine
• IUPAC Traditional name: (4aS,8aS)-5-{6-[(4-fluorophenyl)methyl]pyridine-3-carbonyl}-1,4a-dimethyl-hexahydro-2H-1,5-naphthyridine
• Synonyms: ((4AS,8aS)-5,8a-Dimethyl-octahydro-[1,5]naphthyridin-1-yl)-[6-(4-fluoro-benzyl)-pyridin-3-yl]-methanone

Database IDs

• MDL Number: MFCD21605797
• PubChem SID: 162027881
• PubChem CID: 71298551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29587635
• LogD (pH = 7.4): 1.9691954
• Log P: 3.392328
• Molar Refractivity: 109.3824 cm^3
• Polarizability: 41.75353 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false