5-[(4-bromophenyl)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: 187120
• Molecular Formular: C25H27BrN4O4
• Molecular Mass: 527.41028
• Monoisotopic Mass: 526.12156736
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)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/C25H27BrN4O4/c1-27-22(32)25(23(33)28(2)24(27)34,11-16-6-8-19(26)9-7-16)15-29-12-17-10-18(14-29)20-4-3-5-21(31)30(20)13-17/h3-9,17-18H,10-15H2,1-2H3
• InChIKey: SUEFJQGAYAGVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)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-bromophenyl)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: 164243030
• PubChem CID: 16396742

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4459009
• LogD (pH = 7.4): -0.2446826
• Log P: 1.9634352
• Molar Refractivity: 132.8989 cm^3
• Polarizability: 49.973526 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