6-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 214467
• Molecular Formular: C26H25FN2O4
• Molecular Mass: 448.4861032
• Monoisotopic Mass: 448.17983551
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H25FN2O4/c1-16-15-32-23-14-24-22(13-21(16)23)17(2)20(26(31)33-24)7-8-25(30)29-11-9-28(10-12-29)19-5-3-18(27)4-6-19/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: RRPCMGQOEMEYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-3,5-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164270377
• PubChem CID: 4967651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2401547
• LogD (pH = 7.4): 4.2410846
• Log P: 4.2410965
• Molar Refractivity: 123.318 cm^3
• Polarizability: 47.44079 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds