5-bromo-9-oxa-1,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-2(10),3,5,7,12,14,16,18-octaen-11-one

• ChemBase ID: 181750
• Molecular Formular: C17H9BrN2O2
• Molecular Mass: 353.16956
• Monoisotopic Mass: 351.98473954
• SMILES: c12c(n3c(nc1=O)c1c(C3)cccc1)c1c(o2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1c(o2)c(=O)nc2n1Cc1c2cccc1
• InChI: InChI=1S/C17H9BrN2O2/c18-10-5-6-13-12(7-10)14-15(22-13)17(21)19-16-11-4-2-1-3-9(11)8-20(14)16/h1-7H,8H2
• InChIKey: MYHVGVNCNYYLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-9-oxa-1,12-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-2(10),3,5,7,12,14,16,18-octaen-11-one
• IUPAC Traditional name: 5-bromo-9-oxa-1,12-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-2(10),3,5,7,12,14,16,18-octaen-11-one

Database IDs

• PubChem SID: 164237660
• PubChem CID: 3709673

CALCULATED PROPERTIES

• Acid pKa: 14.009041
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1159296
• LogD (pH = 7.4): 3.1159296
• Log P: 3.1159296
• Molar Refractivity: 86.7578 cm^3
• Polarizability: 32.996227 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