3-(4-bromo-2-fluorophenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 207767
• Molecular Formular: C22H15BrFNO3
• Molecular Mass: 440.2618032
• Monoisotopic Mass: 439.02193357
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(c2c(cc(cc2)Br)F)C1
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H15BrFNO3/c1-12-20-13(10-25(11-27-20)19-7-6-14(23)9-18(19)24)8-17-15-4-2-3-5-16(15)22(26)28-21(12)17/h2-9H,10-11H2,1H3
• InChIKey: PKRMHNYVYUIDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-fluorophenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(4-bromo-2-fluorophenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164263677
• PubChem CID: 1780809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.963625
• LogD (pH = 7.4): 5.963625
• Log P: 5.963625
• Molar Refractivity: 108.1644 cm^3
• Polarizability: 41.627285 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds