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

• ChemBase ID: 202064
• Molecular Formular: C25H24BrN3O2
• Molecular Mass: 478.38096
• Monoisotopic Mass: 477.10518902
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCC1)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C25H24BrN3O2/c26-16-11-9-15(10-12-16)24-23-19(18-7-3-4-8-20(18)27-23)13-21-25(31)28(14-22(30)29(21)24)17-5-1-2-6-17/h3-4,7-12,17,21,24,27H,1-2,5-6,13-14H2/t21-,24?/m0/s1
• InChIKey: PCNMKGYXUKIFIX-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-6-cyclopentyl-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-(4-bromophenyl)-6-cyclopentyl-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: 164257974
• PubChem CID: 16399986

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.139561
• LogD (pH = 7.4): 4.139561
• Log P: 4.139561
• Molar Refractivity: 122.3507 cm^3
• Polarizability: 48.27842 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds