(2S)-4-(3-acetylphenyl)-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: 203743
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)C)ccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H21N3O4/c1-13(27)14-5-4-6-15(11-14)26-21(28)23(2)20-17(9-10-25(23)22(26)29)18-12-16(30-3)7-8-19(18)24-20/h4-8,11-12,24H,9-10H2,1-3H3/t23-/m0/s1
• InChIKey: LXSVTTHABSTSBV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-acetylphenyl)-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-(3-acetylphenyl)-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: 164259653
• PubChem CID: 7091569

CALCULATED PROPERTIES

• Acid pKa: 15.235779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4829133
• LogD (pH = 7.4): 2.4829133
• Log P: 2.4829133
• Molar Refractivity: 110.8279 cm^3
• Polarizability: 43.35739 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds