4-(4-bromo-2-methylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 206697
• Molecular Formular: C22H16BrNO3
• Molecular Mass: 422.27134
• Monoisotopic Mass: 421.03135538
• SMILES: c12c3CN(c4c(cc(cc4)Br)C)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)C)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H16BrNO3/c1-13-10-14(23)6-8-19(13)24-11-18-20(26-12-24)9-7-16-15-4-2-3-5-17(15)22(25)27-21(16)18/h2-10H,11-12H2,1H3
• InChIKey: FWFJVMNVAOZTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-methylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(4-bromo-2-methylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164262607
• PubChem CID: 1776909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8209233
• LogD (pH = 7.4): 5.8209233
• Log P: 5.8209233
• Molar Refractivity: 107.948 cm^3
• Polarizability: 41.90314 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