(2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-1-oxopropan-2-aminium bromide

• ChemBase ID: 180587
• Molecular Formular: C22H22BrNO6
• Molecular Mass: 476.31718
• Monoisotopic Mass: 475.06304943
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H]([NH3+])C)cc2)c1cc2c(OCCCO2)cc1.[Br-]
• Canonical SMILES: O=C([C@H]([NH3+])C)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C.[Br-]
• InChI: InChI=1S/C22H21NO6.BrH/c1-12(23)22(25)29-15-5-6-16-18(11-15)28-13(2)20(21(16)24)14-4-7-17-19(10-14)27-9-3-8-26-17;/h4-7,10-12H,3,8-9,23H2,1-2H3;1H/t12-;/m1./s1
• InChIKey: TTXVBBMAGJCGCL-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-1-oxopropan-2-aminium bromide
• IUPAC Traditional name: (2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}-1-oxopropan-2-aminium bromide

Database IDs

• PubChem SID: 164236497
• PubChem CID: 52993123

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88540417
• LogD (pH = 7.4): 2.2257
• Log P: 2.3646288
• Molar Refractivity: 117.6609 cm^3
• Polarizability: 41.01443 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds