(2S)-9-(2-chlorophenyl)-2-methyl-4-(prop-2-en-1-yl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 205418
• Molecular Formular: C24H22ClN3O2
• Molecular Mass: 419.90338
• Monoisotopic Mass: 419.14005464
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC=C)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: C=CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C24H22ClN3O2/c1-3-12-27-14-20(29)28-13-17(15-8-4-6-10-18(15)25)21-16-9-5-7-11-19(16)26-22(21)24(28,2)23(27)30/h3-11,17,26H,1,12-14H2,2H3/t17?,24-/m0/s1
• InChIKey: OMCAHGFOGWXCSS-UCSBTNPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-2-methyl-4-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-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: 164261328
• PubChem CID: 16401369

CALCULATED PROPERTIES

• Acid pKa: 14.901646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.498704
• LogD (pH = 7.4): 3.498704
• Log P: 3.498704
• Molar Refractivity: 117.2793 cm^3
• Polarizability: 46.11333 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds