(2S)-9-(4-chlorophenyl)-4-[2-(3-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: 208071
• Molecular Formular: C29H25ClFN3O2
• Molecular Mass: 501.9791032
• Monoisotopic Mass: 501.16193296
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(F)ccc1)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1cccc(c1)F
• InChI: InChI=1S/C29H25ClFN3O2/c1-29-27-26(22-7-2-3-8-24(22)32-27)23(19-9-11-20(30)12-10-19)16-34(29)25(35)17-33(28(29)36)14-13-18-5-4-6-21(31)15-18/h2-12,15,23,32H,13-14,16-17H2,1H3/t23?,29-/m0/s1
• InChIKey: VTNGXOQFRYBZOS-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-chlorophenyl)-4-[2-(3-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-(4-chlorophenyl)-4-[2-(3-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: 164263981
• PubChem CID: 16402068

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• 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: 53.751125 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds