(1S,9R)-11-[(6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-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: 227660
• Molecular Formular: C30H33FN4O3
• Molecular Mass: 516.6064232
• Monoisotopic Mass: 516.25366916
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C30H33FN4O3/c1-32-25(18-34-15-20-13-23(17-34)26-3-2-4-29(37)35(26)16-20)14-28(36)30(38)27(32)19-33-11-9-22(10-12-33)21-5-7-24(31)8-6-21/h2-9,14,20,23,38H,10-13,15-19H2,1H3
• InChIKey: GKZMRJMHDYDIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-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-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-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: 164283570
• PubChem CID: 71754785

CALCULATED PROPERTIES

• Acid pKa: 11.357856
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.313751
• LogD (pH = 7.4): 1.6156553
• Log P: 2.3537712
• Molar Refractivity: 152.9906 cm^3
• Polarizability: 55.49313 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds