(2S)-4-(3-acetylphenyl)-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: 202341
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H19N3O3/c1-13(26)14-6-5-7-15(12-14)25-20(27)22(2)19-17(10-11-24(22)21(25)28)16-8-3-4-9-18(16)23-19/h3-9,12,23H,10-11H2,1-2H3/t22-/m0/s1
• InChIKey: OMBLCBXOOKTLES-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-acetylphenyl)-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-(3-acetylphenyl)-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: 164258251
• PubChem CID: 7091081

CALCULATED PROPERTIES

• Acid pKa: 14.955779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6405845
• LogD (pH = 7.4): 2.6405845
• Log P: 2.6405845
• Molar Refractivity: 104.3647 cm^3
• Polarizability: 40.839844 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds