(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-12-methoxy-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: 203924
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc3c(OCCO3)cc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H21N3O5/c1-23-20-15(16-12-14(29-2)4-5-17(16)24-20)7-8-25(23)22(28)26(21(23)27)13-3-6-18-19(11-13)31-10-9-30-18/h3-6,11-12,24H,7-10H2,1-2H3/t23-/m0/s1
• InChIKey: QNPIUAYYALMFSJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-12-methoxy-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)-12-methoxy-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: 164259834
• PubChem CID: 6571504

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4383984
• LogD (pH = 7.4): 2.4383984
• Log P: 2.4383984
• Molar Refractivity: 111.3825 cm^3
• Polarizability: 43.94209 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds