6-bromo-10-oxa-2,13-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaen-12-one

• ChemBase ID: 210889
• Molecular Formular: C17H9BrN2O2
• Molecular Mass: 353.16956
• Monoisotopic Mass: 351.98473954
• SMILES: c12c(nc3n(c1=O)Cc1c3cccc1)c1c(o2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1nc3c4ccccc4Cn3c(=O)c1o2
• InChI: InChI=1S/C17H9BrN2O2/c18-10-5-6-13-12(7-10)14-15(22-13)17(21)20-8-9-3-1-2-4-11(9)16(20)19-14/h1-7H,8H2
• InChIKey: HSCUENUUCLKNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-10-oxa-2,13-diazapentacyclo[11.7.0.0^3,^1^1.0^4,^9.0^1^5,^2^0]icosa-1,3(11),4,6,8,15,17,19-octaen-12-one
• IUPAC Traditional name: 6-bromo-10-oxa-2,13-diazapentacyclo[11.7.0.0^3,^1^1.0^4,^9.0^1^5,^2^0]icosa-1,3(11),4,6,8,15,17,19-octaen-12-one

Database IDs

• PubChem SID: 164266799
• PubChem CID: 4019205

CALCULATED PROPERTIES

• Acid pKa: 14.469161
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4503922
• LogD (pH = 7.4): 3.4503953
• Log P: 3.4503953
• Molar Refractivity: 87.8531 cm^3
• Polarizability: 32.79775 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds