N-[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioyl]-2-fluorobenzamide

• ChemBase ID: 206099
• Molecular Formular: C23H28FN3OS
• Molecular Mass: 413.5513232
• Monoisotopic Mass: 413.19371175
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)NC(=O)c1c(F)cccc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)NC(=O)c1ccccc1F
• InChI: InChI=1S/C23H28FN3OS/c24-19-8-2-1-7-18(19)22(28)25-23(29)27-11-5-6-15-12-16-13-17(21(15)27)14-26-10-4-3-9-20(16)26/h1-2,7-8,12,16-17,20-21H,3-6,9-11,13-14H2,(H,25,28,29)/t16-,17-,20-,21-/m1/s1
• InChIKey: YONBWECGLWKSGA-DEPWHIHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]-2-fluorobenzamide
• IUPAC Traditional name: N-[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]-2-fluorobenzamide

Database IDs

• PubChem SID: 164262009
• PubChem CID: 16401524

CALCULATED PROPERTIES

• Acid pKa: 13.24701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42372012
• LogD (pH = 7.4): 1.7287637
• Log P: 3.8021278
• Molar Refractivity: 118.4874 cm^3
• Polarizability: 45.221188 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds