(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 203849
• Molecular Formular: C28H22ClN3O4
• Molecular Mass: 499.94498
• Monoisotopic Mass: 499.12988388
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc2c(OCO2)cc1)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H22ClN3O4/c29-18-5-3-4-17(11-18)27-26-20(19-6-1-2-7-21(19)30-26)12-22-28(34)31(14-25(33)32(22)27)13-16-8-9-23-24(10-16)36-15-35-23/h1-11,22,27,30H,12-15H2/t22-,27?/m0/s1
• InChIKey: MEAPOSFJHQHLPZ-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-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: 164259759
• PubChem CID: 16400965

CALCULATED PROPERTIES

• Acid pKa: 15.169913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.967858
• LogD (pH = 7.4): 3.967858
• Log P: 3.967858
• Molar Refractivity: 133.499 cm^3
• Polarizability: 52.881996 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds