(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine

• ChemBase ID: 4674
• Molecular Formular: C16H13F3N4
• Molecular Mass: 318.2964296
• Monoisotopic Mass: 318.1092311
• SMILES: Fc1c(F)cc(c(c1)[C@@H]1[C@@H](N)Cn2c3c(nc2C1)cncc3)F
• Canonical SMILES: N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccnc1
• InChI: InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1
• InChIKey: SOSYXEPELJIJHZ-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
• IUPAC Traditional name: (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
• Synonyms: (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine

Database IDs

• PubChem SID: 99443492; 160968106
• PubChem CID: 15953860

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6144531
• LogD (pH = 7.4): -0.48627034
• Log P: 1.8052412
• Molar Refractivity: 77.8801 cm^3
• Polarizability: 30.321293 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -3.51
• Solubility (Water): 9.75e-02 g/l

DETAILS

DrugBank - DB07021

Drug information: experimental