(2S)-9-(2-chlorophenyl)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 206739
• Molecular Formular: C29H25ClFN3O2
• Molecular Mass: 501.9791032
• Monoisotopic Mass: 501.16193296
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(F)cc1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C29H25ClFN3O2/c1-29-27-26(21-7-3-5-9-24(21)32-27)22(20-6-2-4-8-23(20)30)16-34(29)25(35)17-33(28(29)36)15-14-18-10-12-19(31)13-11-18/h2-13,22,32H,14-17H2,1H3/t22?,29-/m0/s1
• InChIKey: WANJECNXOOLDAI-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(2-chlorophenyl)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164262649
• PubChem CID: 16401680

CALCULATED PROPERTIES

• Acid pKa: 14.901651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9232903
• LogD (pH = 7.4): 4.9232903
• Log P: 4.9232903
• Molar Refractivity: 137.7006 cm^3
• Polarizability: 53.754974 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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