(2S)-9-(2-chlorophenyl)-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: 208972
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: [C@]12(c3c(C(CN1C(=O)CNC2=O)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: O=C1CNC(=O)[C@]2(N1CC(c1ccccc1Cl)c1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H18ClN3O2/c1-21-19-18(13-7-3-5-9-16(13)24-19)14(12-6-2-4-8-15(12)22)11-25(21)17(26)10-23-20(21)27/h2-9,14,24H,10-11H2,1H3,(H,23,27)/t14?,21-/m0/s1
• InChIKey: BGUNXXDBZWTCMZ-YNNZGITBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-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)-9-(2-chlorophenyl)-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: 164264882
• PubChem CID: 16402528

CALCULATED PROPERTIES

• Acid pKa: 10.739334
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5437758
• LogD (pH = 7.4): 2.543602
• Log P: 2.543778
• Molar Refractivity: 103.2199 cm^3
• Polarizability: 40.827366 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds