1-(3-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-5-{[(1S,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: 190071
• Molecular Formular: C30H29ClN4O5
• Molecular Mass: 561.02806
• Monoisotopic Mass: 560.18264773
• SMILES: N1(C(=O)C(C(=O)NC1=O)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C30H29ClN4O5/c1-40-24-10-8-19(9-11-24)14-30(27(37)32-29(39)35(28(30)38)23-5-2-4-22(31)13-23)18-33-15-20-12-21(17-33)25-6-3-7-26(36)34(25)16-20/h2-11,13,20-21H,12,14-18H2,1H3,(H,32,37,39)
• InChIKey: QKRFQDXAJJWWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-5-{[(1S,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: 1-(3-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-5-{[(1S,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: 164245981
• PubChem CID: 16397429

CALCULATED PROPERTIES

• Acid pKa: 7.5376563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24728933
• LogD (pH = 7.4): 0.9658502
• Log P: 1.2806802
• Molar Refractivity: 151.425 cm^3
• Polarizability: 57.46481 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds