(1S,9S)-11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 196896
• Molecular Formular: C18H19BrN2O2
• Molecular Mass: 375.25966
• Monoisotopic Mass: 374.06298986
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(c4)Br)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(c(c1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2
• InChIKey: WUPFQEDVNYNDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164252806
• PubChem CID: 1749871

CALCULATED PROPERTIES

• Acid pKa: 7.7935367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5488865
• LogD (pH = 7.4): 1.0979471
• Log P: 1.4060923
• Molar Refractivity: 96.4393 cm^3
• Polarizability: 35.835754 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds