N'-[(1E)-(3-bromophenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide

• ChemBase ID: 192296
• Molecular Formular: C24H25BrN4O
• Molecular Mass: 465.3855
• Monoisotopic Mass: 464.12117344
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1cc(Br)ccc1)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/c1cccc(c1)Br
• InChI: InChI=1S/C24H25BrN4O/c1-16-8-9-21-20(12-16)19-6-3-7-22-24(19)29(21)11-10-28(22)15-23(30)27-26-14-17-4-2-5-18(25)13-17/h2,4-5,8-9,12-14,22H,3,6-7,10-11,15H2,1H3,(H,27,30)/b26-14+
• InChIKey: UKEZAPNEYDLMIN-VULFUBBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(3-bromophenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide
• IUPAC Traditional name: N'-[(1E)-(3-bromophenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide

Database IDs

• PubChem SID: 164248206
• PubChem CID: 9633143

CALCULATED PROPERTIES

• Acid pKa: 11.701872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.825497
• LogD (pH = 7.4): 5.062749
• Log P: 5.066813
• Molar Refractivity: 124.3441 cm^3
• Polarizability: 47.949604 Å^3
• Polar Surface Area: 49.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (~1:1)
• Classification: Derivatives & analogs of Natural Compounds