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

• ChemBase ID: 202581
• Molecular Formular: C28H24ClN3O3
• Molecular Mass: 485.96146
• Monoisotopic Mass: 485.15061932
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(Cl)cccc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C28H24ClN3O3/c1-35-19-9-6-8-17(13-19)27-26-21(20-10-3-5-12-23(20)30-26)14-24-28(34)31(16-25(33)32(24)27)15-18-7-2-4-11-22(18)29/h2-13,24,27,30H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: GLQXWERUCIVMMQ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-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)-6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-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: 164258491
• PubChem CID: 16400239

CALCULATED PROPERTIES

• 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: 52.93793 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.169898

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds