(1S,9R)-11-{[6-({4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl}methyl)-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228154
• Molecular Formular: C31H38FN5O4
• Molecular Mass: 563.6629232
• Monoisotopic Mass: 563.29078294
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C31H38FN5O4/c1-33-25(20-36-17-22-15-23(19-36)27-3-2-4-30(39)37(27)18-22)16-29(38)31(40)28(33)21-35-11-9-34(10-12-35)13-14-41-26-7-5-24(32)6-8-26/h2-8,16,22-23,40H,9-15,17-21H2,1H3
• InChIKey: PMRVMNPDOIPRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[6-({4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl}methyl)-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[6-({4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl}methyl)-5-hydroxy-1-methyl-4-oxopyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164284064
• PubChem CID: 71755271

CALCULATED PROPERTIES

• Acid pKa: 11.465213
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.1928236
• LogD (pH = 7.4): 0.9073659
• Log P: 1.6846898
• Molar Refractivity: 162.1113 cm^3
• Polarizability: 59.7242 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds