(1S,9R)-N-(4-bromophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 206607
• Molecular Formular: C18H18BrN3O2
• Molecular Mass: 388.25842
• Monoisotopic Mass: 387.05823883
• SMILES: n12c([C@@H]3CN(C(=O)Nc4ccc(Br)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(cc1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H18BrN3O2/c19-14-4-6-15(7-5-14)20-18(24)21-9-12-8-13(11-21)16-2-1-3-17(23)22(16)10-12/h1-7,12-13H,8-11H2,(H,20,24)
• InChIKey: QRZYASGRRPNXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(4-bromophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-(4-bromophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164262517
• PubChem CID: 1776108

CALCULATED PROPERTIES

• Acid pKa: 13.360978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0065403
• LogD (pH = 7.4): 2.0065398
• Log P: 2.0065403
• Molar Refractivity: 99.2488 cm^3
• Polarizability: 36.093784 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds