(3aR,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188293
• Molecular Formular: C25H31FN2O2
• Molecular Mass: 410.5242432
• Monoisotopic Mass: 410.23695646
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1F)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C25H31FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,6-8,14,18-19,23H,5,9-13,15-16H2,1-2H3/t18-,19?,23-,25-/m1/s1
• InChIKey: DJDMTKVUPCOQPO-DBBLGDKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244203
• PubChem CID: 16397037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7947841
• LogD (pH = 7.4): 3.5231767
• Log P: 4.0617247
• Molar Refractivity: 118.583 cm^3
• Polarizability: 45.003582 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds