2-(4-bromophenoxymethyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

• ChemBase ID: 222299
• Molecular Formular: C22H19BrN4O3
• Molecular Mass: 467.31526
• Monoisotopic Mass: 466.06405249
• SMILES: c1(c(nc(o1)COc1ccc(Br)cc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)Br
• InChI: InChI=1S/C22H19BrN4O3/c23-16-4-6-17(7-5-16)29-13-20-25-18(9-24)22(30-20)26-10-14-8-15(12-26)19-2-1-3-21(28)27(19)11-14/h1-7,14-15H,8,10-13H2
• InChIKey: AZNBYPIBSBLXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxymethyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-(4-bromophenoxymethyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164278209
• PubChem CID: 39377911

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6761644
• LogD (pH = 7.4): 2.6761644
• Log P: 2.6761644
• Molar Refractivity: 116.0594 cm^3
• Polarizability: 43.04262 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds