5-({1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl}oxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 216971
• Molecular Formular: C31H25FN4O3
• Molecular Mass: 520.5536032
• Monoisotopic Mass: 520.1910689
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)N1CCN(c2ccc(cc2)F)CC1)C)ccn4)cccc3
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C31H25FN4O3/c1-19(30(37)35-16-14-34(15-17-35)21-8-6-20(32)7-9-21)39-22-10-11-27-26(18-22)24-12-13-33-28-23-4-2-3-5-25(23)31(38)36(27)29(24)28/h2-13,18-19H,14-17H2,1H3
• InChIKey: ZAESDFFLBNJMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl}oxy)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 5-({1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl}oxy)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272881
• PubChem CID: 16407123

CALCULATED PROPERTIES

• Acid pKa: 17.268091
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5136795
• LogD (pH = 7.4): 4.5174065
• Log P: 4.517454
• Molar Refractivity: 145.3846 cm^3
• Polarizability: 58.700485 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds