(2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5,7,9,13,15-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol

• ChemBase ID: 130263
• Molecular Formular: C32H31F2N3O2
• Molecular Mass: 527.6042464
• Monoisotopic Mass: 527.23843369
• SMILES: FC1(F)[C@@H]2c3ccccc3C(c3c(cccc3)[C@H]12)N1CCN(CC1)C[C@@H](O)COc1c2cccnc2ccc1
• Canonical SMILES: O[C@H](CN1CCN(CC1)C1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2
• InChI: InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
• InChIKey: IHOVFYSQUDPMCN-XAKVHENESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5,7,9,13,15-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol
• IUPAC Traditional name: (2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5,7,9,13,15-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol
• Synonyms: Zosuquidar

Database IDs

• CAS Number: 167354-41-8
• PubChem SID: 162224543
• PubChem CID: 153997; 3036703
• CHEMBL: 444172
• Chemspider ID: 24599682
• KEGG ID: D06387
• Unique Ingredient Identifier: AB5K82X98Y
• Wikipedia Title: Zosuquidar

CALCULATED PROPERTIES

• Acid pKa: 14.07888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.281876
• LogD (pH = 7.4): 4.1407084
• Log P: 4.8176975
• Molar Refractivity: 146.6752 cm^3
• Polarizability: 57.740555 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false