(1R,3S,4R,8R,10R,14S)-5-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 192930
• Molecular Formular: C25H33FN2O3
• Molecular Mass: 428.5395232
• Monoisotopic Mass: 428.24752115
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1F)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H33FN2O3/c1-16-6-5-9-24(2)14-20-21(22-25(16,24)31-22)17(23(29)30-20)15-27-10-12-28(13-11-27)19-8-4-3-7-18(19)26/h3-4,7-8,16-17,20-22H,5-6,9-15H2,1-2H3/t16-,17?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: KIZXOVDPLWWWDO-SEAPFDKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164248840
• PubChem CID: 16397954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7623619
• LogD (pH = 7.4): 3.4604478
• Log P: 3.9198942
• Molar Refractivity: 116.0867 cm^3
• Polarizability: 45.471645 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds