(3aR,5S,8aR,9aR)-3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 202552
• Molecular Formular: C32H38F2N2O2
• Molecular Mass: 520.6531264
• Monoisotopic Mass: 520.29013491
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(C(c2ccc(cc2)F)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C32H38F2N2O2/c1-21-4-3-13-32(2)19-29-26(18-28(21)32)27(31(37)38-29)20-35-14-16-36(17-15-35)30(22-5-9-24(33)10-6-22)23-7-11-25(34)12-8-23/h5-12,18,21,26-27,29-30H,3-4,13-17,19-20H2,1-2H3/t21-,26+,27?,29+,32+/m0/s1
• InChIKey: LQRYJSOKRCGDGI-HNTWCGHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-({4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164258462
• PubChem CID: 16400224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4401762
• LogD (pH = 7.4): 5.205809
• Log P: 6.227599
• Molar Refractivity: 146.3463 cm^3
• Polarizability: 56.709175 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds