3-butyl-3-chloro-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaene-2,4-dione

• ChemBase ID: 83603
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: n12C(=O)C(Cl)(CCCC)C(=O)c3c1c(ccc3)c1c2cccc1
• Canonical SMILES: CCCCC1(Cl)C(=O)c2cccc3c2n(C1=O)c1ccccc31
• InChI: InChI=1S/C19H16ClNO2/c1-2-3-11-19(20)17(22)14-9-6-8-13-12-7-4-5-10-15(12)21(16(13)14)18(19)23/h4-10H,2-3,11H2,1H3
• InChIKey: FZTYISGBZVKSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-3-chloro-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaene-2,4-dione
• IUPAC Traditional name: 3-butyl-3-chloro-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaene-2,4-dione
• Synonyms: 5-butyl-5-chloro-5,6-dihydro-4H-pyrido[3,2,1-jk]carbazole-4,6-dione

Database IDs

• MDL Number: MFCD00831284
• PubChem SID: 162070720
• PubChem CID: 2780589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5677752
• LogD (pH = 7.4): 4.5677752
• Log P: 4.5677752
• Molar Refractivity: 89.6742 cm^3
• Polarizability: 37.15976 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true