(2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one

• ChemBase ID: 1947
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1c2c(ccc1)c1c([nH]2)[C@H]2N(CC1=O)CCCC2
• Canonical SMILES: O=C1CN2CCCC[C@H]2c2c1c1ccccc1[nH]2
• InChI: InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1
• InChIKey: PGKUSHWBQJPFOP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one
• IUPAC Traditional name: (2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one
• Synonyms: (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One

Database IDs

• PubChem SID: 160965402; 46506737
• PubChem CID: 11987779

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0960248
• LogD (pH = 7.4): 2.1024296
• Log P: 2.1025155
• Molar Refractivity: 71.2206 cm^3
• Polarizability: 28.584408 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.37
• LOG S: -2.35
• Solubility (Water): 1.07e+00 g/l

DETAILS

DrugBank - DB02191

Drug information: experimental