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

• ChemBase ID: 200064
• Molecular Formular: C28H28N4O5S
• Molecular Mass: 532.61072
• Monoisotopic Mass: 532.17804102
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C28H28N4O5S/c1-37-21-9-7-20(8-10-21)32-26(35)28(25(34)29-27(32)36,13-22-4-3-11-38-22)17-30-14-18-12-19(16-30)23-5-2-6-24(33)31(23)15-18/h2-11,18-19H,12-17H2,1H3,(H,29,34,36)
• InChIKey: XBJYDSQMRDDDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255974
• PubChem CID: 16399551

CALCULATED PROPERTIES

• Acid pKa: 7.485258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8811353
• LogD (pH = 7.4): 0.39905533
• Log P: 0.61827374
• Molar Refractivity: 143.6641 cm^3
• Polarizability: 54.262257 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds