(1R,2S,9S,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 204177
• Molecular Formular: C22H27ClFN3S
• Molecular Mass: 419.9862832
• Monoisotopic Mass: 419.15982478
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C22H27ClFN3S/c23-18-12-17(6-7-19(18)24)25-22(28)27-9-3-4-14-10-15-11-16(21(14)27)13-26-8-2-1-5-20(15)26/h6-7,10,12,15-16,20-21H,1-5,8-9,11,13H2,(H,25,28)/t15-,16-,20-,21-/m1/s1
• InChIKey: KPBTYULUNIFINO-IMAQQZIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide
• IUPAC Traditional name: (1R,2S,9S,10R)-N-(3-chloro-4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide

Database IDs

• PubChem SID: 164260087
• PubChem CID: 5303236

CALCULATED PROPERTIES

• Acid pKa: 8.986531
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4306823
• LogD (pH = 7.4): 2.7415035
• Log P: 3.9969513
• Molar Refractivity: 119.5109 cm^3
• Polarizability: 45.410084 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds