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

• ChemBase ID: 201551
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: N12[C@H](C(=O)N(CC2=O)C)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H18ClN3O2/c1-24-11-18(26)25-17(21(24)27)10-15-14-4-2-3-5-16(14)23-19(15)20(25)12-6-8-13(22)9-7-12/h2-9,17,20,23H,10-11H2,1H3/t17-,20?/m0/s1
• InChIKey: HERFNNTYFIIIDQ-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-methyl-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-(4-chlorophenyl)-6-methyl-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: 164257461
• PubChem CID: 16399878

CALCULATED PROPERTIES

• Acid pKa: 15.169954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6201515
• LogD (pH = 7.4): 2.6201515
• Log P: 2.6201515
• Molar Refractivity: 103.1195 cm^3
• Polarizability: 40.82277 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds