(8S)-6-[(3,4-dichlorophenyl)methyl]-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 203033
• Molecular Formular: C28H23Cl2N3O3
• Molecular Mass: 520.40652
• Monoisotopic Mass: 519.11164697
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(cc1)Cl)Cl)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C28H23Cl2N3O3/c1-36-24-9-5-3-7-18(24)27-26-19(17-6-2-4-8-22(17)31-26)13-23-28(35)32(15-25(34)33(23)27)14-16-10-11-20(29)21(30)12-16/h2-12,23,27,31H,13-15H2,1H3/t23-,27?/m0/s1
• InChIKey: HBUVWXKQIMDLHJ-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dichlorophenyl)methyl]-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[(3,4-dichlorophenyl)methyl]-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258943
• PubChem CID: 16400496

CALCULATED PROPERTIES

• Acid pKa: 15.167773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.790998
• LogD (pH = 7.4): 4.790998
• Log P: 4.790998
• Molar Refractivity: 139.0001 cm^3
• Polarizability: 54.832764 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds