13-acetyl-5-methyl-1,13-diazatricyclo[10.3.1.02,7]hexadeca-2(7),3,5-triene-8,16-dione

• ChemBase ID: 186863
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N12C(=O)C(N(C(=O)C)CC2)CCCC(=O)c2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCCC1C(=O)N2CCN1C(=O)C
• InChI: InChI=1S/C17H20N2O3/c1-11-6-7-14-13(10-11)16(21)5-3-4-15-17(22)19(14)9-8-18(15)12(2)20/h6-7,10,15H,3-5,8-9H2,1-2H3
• InChIKey: LFAMVUGDMRDVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-acetyl-5-methyl-1,13-diazatricyclo[10.3.1.0^2,^7]hexadeca-2(7),3,5-triene-8,16-dione
• IUPAC Traditional name: 13-acetyl-5-methyl-1,13-diazatricyclo[10.3.1.0^2,^7]hexadeca-2(7),3,5-triene-8,16-dione

Database IDs

• PubChem SID: 164242773
• PubChem CID: 2829066

CALCULATED PROPERTIES

• Acid pKa: 15.700154
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97648674
• LogD (pH = 7.4): 0.976487
• Log P: 0.976487
• Molar Refractivity: 82.4537 cm^3
• Polarizability: 31.52372 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds