13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase ID: 164379
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: C1(=O)c2c(CCc3c1ncc(c3)OC)cc(cc2)Cl
• Canonical SMILES: COc1cnc2c(c1)CCc1c(C2=O)ccc(c1)Cl
• InChI: InChI=1S/C15H12ClNO2/c1-19-12-7-10-3-2-9-6-11(16)4-5-13(9)15(18)14(10)17-8-12/h4-8H,2-3H2,1H3
• InChIKey: AVMFXNZOPNREGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-6-methoxy-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• IUPAC Traditional name: 13-chloro-6-methoxy-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• Synonyms: 8-Chloro-5,6-dihydro-3-methoxy-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one; 8-Chloro-3-methoxy-5,6-dihydro-11H-benzo[5,6]-cyclohepta[1,2-b]pyridin-11- one

Database IDs

• CAS Number: 165739-70-8
• PubChem SID: 162258514
• PubChem CID: 18382726

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6102626
• Log P: 3.610267
• Molar Refractivity: 73.6528 cm^3
• Polarizability: 28.276274 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6099138

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane,
• Apperance: Yellow Solid