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

• ChemBase ID: 190223
• Molecular Formular: C21H21BrN2
• Molecular Mass: 381.30884
• Monoisotopic Mass: 380.08881068
• SMILES: n12c3c(c4c1ccc(c4)Br)CCCC3N(CC2)Cc1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c1CCCC3c1n2CCN3Cc1ccccc1
• InChI: InChI=1S/C21H21BrN2/c22-16-9-10-19-18(13-16)17-7-4-8-20-21(17)24(19)12-11-23(20)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,20H,4,7-8,11-12,14H2
• InChIKey: IWUMSIWXCHHAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-12-bromo-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-bromo-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: 164246133
• PubChem CID: 2843443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.004545
• LogD (pH = 7.4): 5.335271
• Log P: 5.4675756
• Molar Refractivity: 102.9096 cm^3
• Polarizability: 40.562378 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