4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 226552
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1cc2CCN(C(=Cc2cc1OC)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H23NO5/c1-23-7-6-14-11-19(25-2)20(26-3)13-16(14)10-17(23)22(24)15-4-5-18-21(12-15)28-9-8-27-18/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: LPVIDRLZZOFMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine

Database IDs

• PubChem SID: 164282462
• PubChem CID: 71753715

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7816966
• LogD (pH = 7.4): 2.7877162
• Log P: 2.7877936
• Molar Refractivity: 107.7646 cm^3
• Polarizability: 40.53057 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds