4-(3-bromophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 205642
• Molecular Formular: C21H14BrNO3
• Molecular Mass: 408.24476
• Monoisotopic Mass: 407.01570531
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H14BrNO3/c22-13-4-3-5-14(10-13)23-11-18-19(25-12-23)9-8-16-15-6-1-2-7-17(15)21(24)26-20(16)18/h1-10H,11-12H2
• InChIKey: GUCIAZUOQBQBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-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-(3-bromophenyl)-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: 164261552
• PubChem CID: 1774427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.307502
• LogD (pH = 7.4): 5.307502
• Log P: 5.307502
• Molar Refractivity: 102.9068 cm^3
• Polarizability: 40.143135 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