4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

• ChemBase ID: 180783
• Molecular Formular: C22H24N2
• Molecular Mass: 316.43936
• Monoisotopic Mass: 316.19394878
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC3c1n2CCN3Cc1ccccc1
• InChI: InChI=1S/C22H24N2/c1-16-10-11-20-19(14-16)18-8-5-9-21-22(18)24(20)13-12-23(21)15-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,21H,5,8-9,12-13,15H2,1H3
• InChIKey: FLUMPRXPCVENMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene
• IUPAC Traditional name: 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene

Database IDs

• PubChem SID: 164236693
• PubChem CID: 2844009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6146712
• LogD (pH = 7.4): 5.038559
• Log P: 5.212244
• Molar Refractivity: 100.328 cm^3
• Polarizability: 39.826115 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds