(2S)-9-(4-chlorophenyl)-4-(furan-2-ylmethyl)-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: 210702
• Molecular Formular: C26H22ClN3O3
• Molecular Mass: 459.92418
• Monoisotopic Mass: 459.13496926
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1occc1)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccco1
• InChI: InChI=1S/C26H22ClN3O3/c1-26-24-23(19-6-2-3-7-21(19)28-24)20(16-8-10-17(27)11-9-16)14-30(26)22(31)15-29(25(26)32)13-18-5-4-12-33-18/h2-12,20,28H,13-15H2,1H3/t20?,26-/m0/s1
• InChIKey: OCFBNFDPIAVFKT-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-chlorophenyl)-4-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164266612
• PubChem CID: 16403445

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5521739
• LogD (pH = 7.4): 3.5521739
• Log P: 3.5521739
• Molar Refractivity: 125.1201 cm^3
• Polarizability: 49.12248 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds