6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

• ChemBase ID: 223284
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: n12c3c(c4c1cccc4)CCN(C3CCC2=O)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c3C1CCC(=O)n3c1c2cccc1
• InChI: InChI=1S/C22H20N2O2/c1-14-6-8-15(9-7-14)22(26)23-13-12-17-16-4-2-3-5-18(16)24-20(25)11-10-19(23)21(17)24/h2-9,19H,10-13H2,1H3
• InChIKey: AUUBUKSCUDJRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-2-one
• IUPAC Traditional name: 6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-2-one

Database IDs

• PubChem SID: 164279194
• PubChem CID: 43837470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1743627
• LogD (pH = 7.4): 3.1743636
• Log P: 3.1743636
• Molar Refractivity: 100.693 cm^3
• Polarizability: 39.380558 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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