(1S,9R)-11-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 214322
• Molecular Formular: C22H18Cl2N2O3
• Molecular Mass: 429.29592
• Monoisotopic Mass: 428.06944781
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(cc4)c4cc(c(cc4)Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(o1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C22H18Cl2N2O3/c23-16-5-4-14(9-17(16)24)19-6-7-20(29-19)22(28)25-10-13-8-15(12-25)18-2-1-3-21(27)26(18)11-13/h1-7,9,13,15H,8,10-12H2
• InChIKey: UTQIYVAXUZKGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[5-(3,4-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-(3,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164270232
• PubChem CID: 16405333

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: 43.571003 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