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

• ChemBase ID: 204829
• Molecular Formular: C23H22BrN3O3
• Molecular Mass: 468.34308
• Monoisotopic Mass: 467.08445358
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C23H22BrN3O3/c1-30-10-9-26-13-20(28)27-19(23(26)29)12-17-16-7-2-3-8-18(16)25-21(17)22(27)14-5-4-6-15(24)11-14/h2-8,11,19,22,25H,9-10,12-13H2,1H3/t19-,22?/m0/s1
• InChIKey: OIESAWQEJTXEOJ-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-(2-methoxyethyl)-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-methoxyethyl)-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: 164260739
• PubChem CID: 16401225

CALCULATED PROPERTIES

• Acid pKa: 15.169926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.737884
• LogD (pH = 7.4): 2.737884
• Log P: 2.737884
• Molar Refractivity: 116.981 cm^3
• Polarizability: 46.048996 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