(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 197708
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H21N3O4/c1-23(2)20-15(14-5-3-4-6-16(14)24-20)12-17-21(27)25(22(28)26(17)23)13-7-8-18-19(11-13)30-10-9-29-18/h3-8,11,17,24H,9-10,12H2,1-2H3/t17-/m0/s1
• InChIKey: ZFTOPAQPVNBFRM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164253618
• PubChem CID: 1751724

CALCULATED PROPERTIES

• Acid pKa: 12.937517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8604553
• LogD (pH = 7.4): 2.860454
• Log P: 2.8604553
• Molar Refractivity: 109.263 cm^3
• Polarizability: 43.256447 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