(1S,9R)-11-(6-chloropyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 119949
• Molecular Formular: C15H15ClN4O
• Molecular Mass: 302.7588
• Monoisotopic Mass: 302.0934388
• SMILES: n12c([C@@H]3CN(c4nnc(cc4)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(nn1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H15ClN4O/c16-13-4-5-14(18-17-13)19-7-10-6-11(9-19)12-2-1-3-15(21)20(12)8-10/h1-5,10-11H,6-9H2
• InChIKey: LOZAKIWYZONRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(6-chloropyridazin-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(6-chloropyridazin-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1R,5S)-3-(6-chloropyridazin-3-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

Database IDs

• PubChem SID: 162108210
• PubChem CID: 39378139

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2153648
• LogD (pH = 7.4): 1.2155492
• Log P: 1.2155515
• Molar Refractivity: 86.6075 cm^3
• Polarizability: 30.451893 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds