3-(3-iodopropyl)-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 120209
• Molecular Formular: C15H18INO3
• Molecular Mass: 387.21279
• Monoisotopic Mass: 387.03314144
• SMILES: C1(=O)N(C=Cc2c(C1)cc(c(c2)OC)OC)CCCI
• Canonical SMILES: ICCCN1C=Cc2c(CC1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
• InChIKey: VWPSZWNLEFZFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-iodopropyl)-7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 3-(3-iodopropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
• Synonyms: 3-(3-iodopropyl)-7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one; 7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one

Database IDs

• CAS Number: 148870-57-9
• PubChem SID: 162214562
• PubChem CID: 19092190

CALCULATED PROPERTIES

• Polarizability: 33.54097 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4108512
• LogD (pH = 7.4): 2.4108512
• Log P: 2.4108512
• Molar Refractivity: 87.7512 cm^3

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds