5-[(3,5-dibromo-2-methoxyphenyl)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: 190018
• Molecular Formular: C26H28Br2N4O5
• Molecular Mass: 636.33232
• Monoisotopic Mass: 634.04264402
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(c(cc(c1)Br)Br)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1c(Br)cc(cc1CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C)Br
• InChI: InChI=1S/C26H28Br2N4O5/c1-29-23(34)26(24(35)30(2)25(29)36,10-16-8-18(27)9-19(28)22(16)37-3)14-31-11-15-7-17(13-31)20-5-4-6-21(33)32(20)12-15/h4-6,8-9,15,17H,7,10-14H2,1-3H3
• InChIKey: UKTCCUNOTPUNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dibromo-2-methoxyphenyl)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-[(3,5-dibromo-2-methoxyphenyl)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: 164245928
• PubChem CID: 16397412

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7480217
• LogD (pH = 7.4): 0.6856246
• Log P: 2.5745165
• Molar Refractivity: 146.9849 cm^3
• Polarizability: 55.464798 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds