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

• ChemBase ID: 202672
• Molecular Formular: C28H23Cl2N3O3
• Molecular Mass: 520.40652
• Monoisotopic Mass: 519.11164697
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2c(cc(cc2)Cl)Cl)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C28H23Cl2N3O3/c1-36-19-10-7-16(8-11-19)27-26-21(20-4-2-3-5-23(20)31-26)13-24-28(35)32(15-25(34)33(24)27)14-17-6-9-18(29)12-22(17)30/h2-12,24,27,31H,13-15H2,1H3/t24-,27?/m0/s1
• InChIKey: IPWMYBLXAAJCPV-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2,4-dichlorophenyl)methyl]-2-(4-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-[(2,4-dichlorophenyl)methyl]-2-(4-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: 164258582
• PubChem CID: 16400292

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.790998
• LogD (pH = 7.4): 4.790998
• Log P: 4.790998
• Molar Refractivity: 139.0001 cm^3
• Polarizability: 54.807938 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds