5-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 190502
• Molecular Formular: C33H35FN4O6
• Molecular Mass: 602.6526032
• Monoisotopic Mass: 602.25406308
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C33H35FN4O6/c1-35-30(40)33(31(41)36(2)32(35)42,20-37-16-23-13-24(18-37)26-5-4-6-29(39)38(26)17-23)15-22-9-12-27(28(14-22)43-3)44-19-21-7-10-25(34)11-8-21/h4-12,14,23-24H,13,15-20H2,1-3H3
• InChIKey: JLKNPYIKONMMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164246412
• PubChem CID: 16397539

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.6468344
• LogD (pH = 7.4): 0.61212313
• Log P: 2.746515
• Molar Refractivity: 163.0315 cm^3
• Polarizability: 61.490795 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds