(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-[(2S)-12-methoxy-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: 207451
• Molecular Formular: C25H24ClFN4O4
• Molecular Mass: 498.9338632
• Monoisotopic Mass: 498.14701117
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1c(Cl)cccc1F)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C25H24ClFN4O4/c1-13(22(32)28-12-17-18(26)5-4-6-19(17)27)31-23(33)25(2)21-15(9-10-30(25)24(31)34)16-11-14(35-3)7-8-20(16)29-21/h4-8,11,13,29H,9-10,12H2,1-3H3,(H,28,32)/t13-,25-/m0/s1
• InChIKey: XVDIAKCGOUAGKN-CANCMXDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-2-[(2S)-12-methoxy-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-[(2-chloro-6-fluorophenyl)methyl]-2-[(2S)-12-methoxy-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: 164263361
• PubChem CID: 16401842

CALCULATED PROPERTIES

• Acid pKa: 13.820003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.202008
• LogD (pH = 7.4): 3.202008
• Log P: 3.202008
• Molar Refractivity: 127.5787 cm^3
• Polarizability: 49.807796 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds