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

• ChemBase ID: 205312
• Molecular Formular: C28H28BrN3O2
• Molecular Mass: 518.44482
• Monoisotopic Mass: 517.13648915
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC1=CCCCC1)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C28H28BrN3O2/c29-20-10-6-9-19(15-20)27-26-22(21-11-4-5-12-23(21)30-26)16-24-28(34)31(17-25(33)32(24)27)14-13-18-7-2-1-3-8-18/h4-7,9-12,15,24,27,30H,1-3,8,13-14,16-17H2/t24-,27?/m0/s1
• InChIKey: SZHDBMFOVIWOSA-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[2-(cyclohex-1-en-1-yl)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-(cyclohex-1-en-1-yl)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: 164261222
• PubChem CID: 16401339

CALCULATED PROPERTIES

• Acid pKa: 15.16993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.860178
• LogD (pH = 7.4): 4.860178
• Log P: 4.860178
• Molar Refractivity: 137.2105 cm^3
• Polarizability: 53.54465 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds