(1S)-2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 192823
• Molecular Formular: C17H18BrNO4
• Molecular Mass: 380.23312
• Monoisotopic Mass: 379.04192006
• SMILES: N1(C(=O)c2oc(cc2)Br)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)c1ccc(o1)Br
• InChI: InChI=1S/C17H18BrNO4/c1-10-12-9-15(22-3)14(21-2)8-11(12)6-7-19(10)17(20)13-4-5-16(18)23-13/h4-5,8-10H,6-7H2,1-3H3/t10-/m0/s1
• InChIKey: ADNJEBVHGYYVSD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164248733
• PubChem CID: 1346295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.666187
• LogD (pH = 7.4): 2.666187
• Log P: 2.666187
• Molar Refractivity: 89.9929 cm^3
• Polarizability: 34.242004 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds