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

• ChemBase ID: 191169
• Molecular Formular: C29H27ClN4O4
• Molecular Mass: 531.00208
• Monoisotopic Mass: 530.17208304
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CN2C[C@@H]3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C29H27ClN4O4/c30-22-11-9-19(10-12-22)14-29(26(36)31-28(38)34(27(29)37)23-5-2-1-3-6-23)18-32-15-20-13-21(17-32)24-7-4-8-25(35)33(24)16-20/h1-12,20-21H,13-18H2,(H,31,36,38)
• InChIKey: PAQDFCWFNIOKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247079
• PubChem CID: 16397627

CALCULATED PROPERTIES

• Acid pKa: 7.5378532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09242306
• LogD (pH = 7.4): 1.115596
• Log P: 1.4323069
• Molar Refractivity: 144.9618 cm^3
• Polarizability: 54.92691 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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