(3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

• ChemBase ID: 5679
• Molecular Formular: C22H24F3N3O2
• Molecular Mass: 419.4400696
• Monoisotopic Mass: 419.18206168
• SMILES: c1ccccc1C(=O)N1CCCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
• Canonical SMILES: N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
• InChIKey: XXRHRPGYYNOBHO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
• IUPAC Traditional name: (3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
• Synonyms: (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

Database IDs

• PubChem SID: 99444522; 160969106
• PubChem CID: 16739331

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6390554
• LogD (pH = 7.4): 2.2330184
• Log P: 3.346045
• Molar Refractivity: 107.6838 cm^3
• Polarizability: 40.42431 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.33
• LOG S: -4.25
• Solubility (Water): 2.36e-02 g/l

DETAILS

DrugBank - DB08051

Drug information: experimental