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

• ChemBase ID: 207746
• Molecular Formular: C29H26BrN3O2
• Molecular Mass: 528.43964
• Monoisotopic Mass: 527.12083909
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCc1ccccc1)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCc1ccccc1
• InChI: InChI=1S/C29H26BrN3O2/c30-21-12-6-11-20(16-21)28-27-23(22-13-4-5-14-24(22)31-27)17-25-29(35)32(18-26(34)33(25)28)15-7-10-19-8-2-1-3-9-19/h1-6,8-9,11-14,16,25,28,31H,7,10,15,17-18H2/t25-,28?/m0/s1
• InChIKey: YKRUCPWLMYOZNR-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 164263656
• PubChem CID: 16401914

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2425623
• LogD (pH = 7.4): 5.2425623
• Log P: 5.2425623
• Molar Refractivity: 139.9061 cm^3
• Polarizability: 54.893238 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds