N-(3-iodophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203886
• Molecular Formular: C27H21IN4O3
• Molecular Mass: 576.38511
• Monoisotopic Mass: 576.06583855
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3cc(I)ccc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: Ic1cccc(c1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C27H21IN4O3/c1-27-23-21(20-7-2-3-8-22(20)30-23)13-14-31(27)26(35)32(25(27)34)19-11-9-16(10-12-19)24(33)29-18-6-4-5-17(28)15-18/h2-12,15,30H,13-14H2,1H3,(H,29,33)/t27-/m0/s1
• InChIKey: DJBUHASMEQXPBF-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-iodophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(3-iodophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259796
• PubChem CID: 6571474

CALCULATED PROPERTIES

• Acid pKa: 11.457616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.103766
• LogD (pH = 7.4): 5.10373
• Log P: 5.1037664
• Molar Refractivity: 142.8579 cm^3
• Polarizability: 54.705647 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds