(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 197401
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc3c(OCCO3)cc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H19N3O4/c1-22-19-15(14-4-2-3-5-16(14)23-19)8-9-24(22)21(27)25(20(22)26)13-6-7-17-18(12-13)29-11-10-28-17/h2-7,12,23H,8-11H2,1H3/t22-/m0/s1
• InChIKey: MBLOBZMPWFIVHD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164253311
• PubChem CID: 6568361

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5960696
• LogD (pH = 7.4): 2.5960696
• Log P: 2.5960696
• Molar Refractivity: 104.9193 cm^3
• Polarizability: 41.41537 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds