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

• ChemBase ID: 204274
• Molecular Formular: C28H24ClN3O3
• Molecular Mass: 485.96146
• Monoisotopic Mass: 485.15061932
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(OC)cccc1)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24ClN3O3/c1-35-24-12-5-2-7-18(24)15-31-16-25(33)32-23(28(31)34)14-21-20-10-3-4-11-22(20)30-26(21)27(32)17-8-6-9-19(29)13-17/h2-13,23,27,30H,14-16H2,1H3/t23-,27?/m0/s1
• InChIKey: DSGSFKYGYYRDJM-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-[(2-methoxyphenyl)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-(3-chlorophenyl)-6-[(2-methoxyphenyl)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: 164260184
• PubChem CID: 16401098

CALCULATED PROPERTIES

• Acid pKa: 15.169913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1869535
• LogD (pH = 7.4): 4.1869535
• Log P: 4.1869535
• Molar Refractivity: 134.1953 cm^3
• Polarizability: 52.93422 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds