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

• ChemBase ID: 206487
• Molecular Formular: C29H26BrN3O3
• Molecular Mass: 544.43904
• Monoisotopic Mass: 543.11575371
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26BrN3O3/c1-36-21-11-9-18(10-12-21)13-14-32-17-26(34)33-25(29(32)35)16-23-22-7-2-3-8-24(22)31-27(23)28(33)19-5-4-6-20(30)15-19/h2-12,15,25,28,31H,13-14,16-17H2,1H3/t25-,28?/m0/s1
• InChIKey: LAWIUFVOXVGGJJ-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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: 164262397
• PubChem CID: 16401616

CALCULATED PROPERTIES

• Acid pKa: 15.16993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6403227
• LogD (pH = 7.4): 4.6403227
• Log P: 4.6403227
• Molar Refractivity: 141.7683 cm^3
• Polarizability: 55.58359 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds