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

• ChemBase ID: 203158
• Molecular Formular: C23H22ClN3O2
• Molecular Mass: 407.89268
• Monoisotopic Mass: 407.14005464
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(C)C)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(C)C
• InChI: InChI=1S/C23H22ClN3O2/c1-13(2)26-12-20(28)27-19(23(26)29)11-17-16-8-3-4-9-18(16)25-21(17)22(27)14-6-5-7-15(24)10-14/h3-10,13,19,22,25H,11-12H2,1-2H3/t19-,22?/m0/s1
• InChIKey: AEICBSNLQJQYRV-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-(propan-2-yl)-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)-2-(3-chlorophenyl)-6-isopropyl-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: 164259068
• PubChem CID: 16400568

CALCULATED PROPERTIES

• Acid pKa: 15.169919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3935344
• LogD (pH = 7.4): 3.3935344
• Log P: 3.3935344
• Molar Refractivity: 112.2869 cm^3
• Polarizability: 44.507244 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