16-bromo-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine

• ChemBase ID: 162870
• Molecular Formular: C16H14BrN3
• Molecular Mass: 328.20646
• Monoisotopic Mass: 327.03710946
• SMILES: C12N(c3c(Cc4c1cccc4)cc(cc3)Br)C(=NC2)N
• Canonical SMILES: Brc1ccc2c(c1)Cc1ccccc1C1N2C(=NC1)N
• InChI: InChI=1S/C16H14BrN3/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15/h1-6,8,15H,7,9H2,(H2,18,19)
• InChIKey: HQFMNGNBQOQKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-bromo-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine
• IUPAC Traditional name: 16-bromo-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine
• Synonyms: 3-Amino-7-bromo-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine; 7-Bromo-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepin-3-amine; 7-Bromo Epinastine

Database IDs

• CAS Number: 1217052-16-8
• PubChem SID: 162257005
• PubChem CID: 71306711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6051617
• LogD (pH = 7.4): 2.9833195
• Log P: 3.8418636
• Molar Refractivity: 84.5242 cm^3
• Polarizability: 31.44947 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684225

Epinastine analogue.