1-(4-bromophenyl)-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl]ethan-1-ol

• ChemBase ID: 183089
• Molecular Formular: C23H25BrN2O
• Molecular Mass: 425.3614
• Monoisotopic Mass: 424.11502543
• SMILES: n12c3c(c4c1ccc(c4)C)CCC[C@@H]3N(CC(c1ccc(cc1)Br)O)CC2
• Canonical SMILES: Brc1ccc(cc1)C(CN1CCn2c3[C@@H]1CCCc3c1c2ccc(c1)C)O
• InChI: InChI=1S/C23H25BrN2O/c1-15-5-10-20-19(13-15)18-3-2-4-21-23(18)26(20)12-11-25(21)14-22(27)16-6-8-17(24)9-7-16/h5-10,13,21-22,27H,2-4,11-12,14H2,1H3/t21-,22?/m0/s1
• InChIKey: ZMUNWOYASSHYBX-HMTLIYDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-[(5S)-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]ethan-1-ol
• IUPAC Traditional name: 1-(4-bromophenyl)-2-[(5S)-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]ethanol

Database IDs

• PubChem SID: 164238999
• PubChem CID: 16395613

CALCULATED PROPERTIES

• Acid pKa: 14.078153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6606224
• LogD (pH = 7.4): 5.1429667
• Log P: 5.3506618
• Molar Refractivity: 113.9133 cm^3
• Polarizability: 44.785652 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds