(2S)-4-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-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: 207801
• Molecular Formular: C30H28ClN3O2
• Molecular Mass: 498.01522
• Monoisotopic Mass: 497.18700483
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(Cl)cccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C30H28ClN3O2/c1-3-19-12-14-20(15-13-19)23-17-34-26(35)18-33(16-21-8-4-6-10-24(21)31)29(36)30(34,2)28-27(23)22-9-5-7-11-25(22)32-28/h4-15,23,32H,3,16-18H2,1-2H3/t23?,30-/m0/s1
• InChIKey: FYQZMVBQAZOSPJ-POYPGSECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-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)-4-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-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: 164263711
• PubChem CID: 16401932

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4499173
• LogD (pH = 7.4): 5.4499173
• Log P: 5.4499173
• Molar Refractivity: 142.3714 cm^3
• Polarizability: 55.881096 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