(1R,9R)-11-[2-(3-bromo-4-methoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 184316
• Molecular Formular: C20H21BrN2O3
• Molecular Mass: 417.29634
• Monoisotopic Mass: 416.07355454
• SMILES: n12c([C@@H]3CN(C(=O)Cc4cc(c(cc4)OC)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1Br)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21BrN2O3/c1-26-18-6-5-13(8-16(18)21)9-20(25)22-10-14-7-15(12-22)17-3-2-4-19(24)23(17)11-14/h2-6,8,14-15H,7,9-12H2,1H3
• InChIKey: MROSNKMUZQMYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[2-(3-bromo-4-methoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[2-(3-bromo-4-methoxyphenyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164240226
• PubChem CID: 1779130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7755096
• LogD (pH = 7.4): 1.7755098
• Log P: 1.7755098
• Molar Refractivity: 105.3021 cm^3
• Polarizability: 39.327312 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds