(1S,9R)-11-[5-(2,6-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 214231
• Molecular Formular: C22H18Cl2N2O3
• Molecular Mass: 429.29592
• Monoisotopic Mass: 428.06944781
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(c5c(Cl)cccc5Cl)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc(o1)c1c(Cl)cccc1Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H18Cl2N2O3/c23-15-3-1-4-16(24)21(15)18-7-8-19(29-18)22(28)25-10-13-9-14(12-25)17-5-2-6-20(27)26(17)11-13/h1-8,13-14H,9-12H2
• InChIKey: QWTGVZIUYAGKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[5-(2,6-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[5-(2,6-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164270141
• PubChem CID: 16405307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0198255
• LogD (pH = 7.4): 3.0198257
• Log P: 3.0198257
• Molar Refractivity: 114.1789 cm^3
• Polarizability: 43.569794 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds