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

• ChemBase ID: 213001
• Molecular Formular: C27H20BrCl2N3O2
• Molecular Mass: 569.2766
• Monoisotopic Mass: 567.01159426
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(cc(cc1)Cl)Cl)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C27H20BrCl2N3O2/c28-17-5-3-4-15(10-17)26-25-20(19-6-1-2-7-22(19)31-25)12-23-27(35)32(14-24(34)33(23)26)13-16-8-9-18(29)11-21(16)30/h1-11,23,26,31H,12-14H2/t23-,26?/m0/s1
• InChIKey: QNHNCMCUMINXBW-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[(2,4-dichlorophenyl)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-bromophenyl)-6-[(2,4-dichlorophenyl)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: 164268911
• PubChem CID: 16404795

CALCULATED PROPERTIES

• Acid pKa: 15.169918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.717422
• LogD (pH = 7.4): 5.717422
• Log P: 5.717422
• Molar Refractivity: 140.1597 cm^3
• Polarizability: 55.01989 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds