2-chloro-1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraen-4-yl}ethan-1-one

• ChemBase ID: 12705
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: c1cc2c(cc1C)c1c3n2CCN(C3CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCn2c3C1CCCc3c1c2ccc(c1)C
• InChI: InChI=1S/C17H19ClN2O/c1-11-5-6-14-13(9-11)12-3-2-4-15-17(12)20(14)8-7-19(15)16(21)10-18/h5-6,9,15H,2-4,7-8,10H2,1H3
• InChIKey: GFAMGQKPRPMKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraen-4-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraen-4-yl}ethanone
• Synonyms: 2-Chloro-1-(8-methyl-1,2,3a,4,5,6-hexahydro-pyrazino[3,2,1-jk]carbazol-3-yl)-ethanone

Database IDs

• CAS Number: 28742-49-6
• MDL Number: MFCD00771781
• PubChem SID: 160976012
• PubChem CID: 3129074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2520092
• LogD (pH = 7.4): 3.2520092
• Log P: 3.2520092
• Molar Refractivity: 84.7398 cm^3
• Polarizability: 33.509445 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false