(2S)-9-(2-chlorophenyl)-4-cyclopropyl-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: 206878
• Molecular Formular: C24H22ClN3O2
• Molecular Mass: 419.90338
• Monoisotopic Mass: 419.14005464
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C24H22ClN3O2/c1-24-22-21(16-7-3-5-9-19(16)26-22)17(15-6-2-4-8-18(15)25)12-28(24)20(29)13-27(23(24)30)14-10-11-14/h2-9,14,17,26H,10-13H2,1H3/t17?,24-/m0/s1
• InChIKey: FFHRMBQQWLKXFD-UCSBTNPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-cyclopropyl-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-cyclopropyl-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: 164262788
• PubChem CID: 16401711

CALCULATED PROPERTIES

• Acid pKa: 14.901647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2330186
• LogD (pH = 7.4): 3.2330186
• Log P: 3.2330186
• Molar Refractivity: 115.3278 cm^3
• Polarizability: 45.623848 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds