5-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-5-{[(1R,9S)-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: 190192
• Molecular Formular: C25H26Cl2N4O4
• Molecular Mass: 517.40434
• Monoisotopic Mass: 516.13311069
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(cc(cc1)Cl)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Clc1ccc(c(c1)Cl)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/C25H26Cl2N4O4/c1-28-22(33)25(23(34)29(2)24(28)35,10-16-6-7-18(26)9-19(16)27)14-30-11-15-8-17(13-30)20-4-3-5-21(32)31(20)12-15/h3-7,9,15,17H,8,10-14H2,1-2H3
• InChIKey: TULKGAVHWHJZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-5-{[(1R,9S)-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-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-5-{[(1R,9S)-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: 164246102
• PubChem CID: 16397452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.79613525
• LogD (pH = 7.4): 0.79913676
• Log P: 2.402772
• Molar Refractivity: 134.8857 cm^3
• Polarizability: 50.98357 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds