(2S)-N-(4-fluorophenyl)-2-[(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]propanamide

• ChemBase ID: 203126
• Molecular Formular: C23H21FN4O3
• Molecular Mass: 420.4362432
• Monoisotopic Mass: 420.15976877
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)Nc1ccc(F)cc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C23H21FN4O3/c1-13(20(29)25-15-9-7-14(24)8-10-15)28-21(30)23(2)19-17(11-12-27(23)22(28)31)16-5-3-4-6-18(16)26-19/h3-10,13,26H,11-12H2,1-2H3,(H,25,29)/t13-,23-/m0/s1
• InChIKey: MCLCIWBOSQQDRY-NPMABZOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-fluorophenyl)-2-[(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]propanamide
• IUPAC Traditional name: (2S)-N-(4-fluorophenyl)-2-[(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]propanamide

Database IDs

• PubChem SID: 164259036
• PubChem CID: 16400548

CALCULATED PROPERTIES

• Acid pKa: 12.99215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.04873
• LogD (pH = 7.4): 3.048729
• Log P: 3.04873
• Molar Refractivity: 113.2565 cm^3
• Polarizability: 43.516655 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds