(2S)-N-[(4-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: 205940
• Molecular Formular: C25H25FN4O4
• Molecular Mass: 464.4888032
• Monoisotopic Mass: 464.18598352
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccc(F)cc1)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)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H25FN4O4/c1-14(22(31)27-13-15-4-6-16(26)7-5-15)30-23(32)25(2)21-18(10-11-29(25)24(30)33)19-12-17(34-3)8-9-20(19)28-21/h4-9,12,14,28H,10-11,13H2,1-3H3,(H,27,31)/t14-,25-/m0/s1
• InChIKey: HEJJJSNFWORZEC-SXBQZSJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-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-[(4-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: 164261850
• PubChem CID: 16401484

CALCULATED PROPERTIES

• Acid pKa: 14.381622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5979633
• LogD (pH = 7.4): 2.5979633
• Log P: 2.5979633
• Molar Refractivity: 122.7739 cm^3
• Polarizability: 47.8956 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