(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetraazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

• ChemBase ID: 312725
• Molecular Formular: C21H21ClFN5O4
• Molecular Mass: 461.8739432
• Monoisotopic Mass: 461.12661008
• SMILES: n1n(c(=O)c2c(c1C(=O)NC)n1c(c2O)C(=O)N(C[C@@H]1C)CC)Cc1ccc(c(c1)Cl)F
• Canonical SMILES: CCN1C[C@H](C)n2c(C1=O)c(O)c1c2c(nn(c1=O)Cc1ccc(c(c1)Cl)F)C(=O)NC
• InChI: InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1
• InChIKey: JSRREMIKIHJGAA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetraazatricyclo[7.4.0.0^2,^7]trideca-2(7),3,8-triene-3-carboxamide
• IUPAC Traditional name: (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetraazatricyclo[7.4.0.0^2,^7]trideca-2(7),3,8-triene-3-carboxamide
• Synonyms: MK-2048

Database IDs

• CAS Number: 869901-69-9

CALCULATED PROPERTIES

• Acid pKa: 6.522425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9077117
• LogD (pH = 7.4): 2.0880256
• Log P: 2.946105
• Molar Refractivity: 116.5022 cm^3
• Polarizability: 42.736874 Å^3
• Polar Surface Area: 107.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Integrase

Product Information

• Salt Data: Free Base