N-[(2-chlorophenyl)methyl]-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: 202330
• Molecular Formular: C28H23ClN4O3
• Molecular Mass: 498.96022
• Monoisotopic Mass: 498.1458683
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCc3c(Cl)cccc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCc1ccccc1Cl
• InChI: InChI=1S/C28H23ClN4O3/c1-28-24-21(20-7-3-5-9-23(20)31-24)14-15-32(28)27(36)33(26(28)35)19-12-10-17(11-13-19)25(34)30-16-18-6-2-4-8-22(18)29/h2-13,31H,14-16H2,1H3,(H,30,34)/t28-/m0/s1
• InChIKey: ZHWNDGFIPFVFSE-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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: 164258240
• PubChem CID: 6570447

CALCULATED PROPERTIES

• Acid pKa: 14.375833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.485771
• LogD (pH = 7.4): 4.485771
• Log P: 4.485771
• Molar Refractivity: 137.3544 cm^3
• Polarizability: 53.23621 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds