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]benzamide

• ChemBase ID: 203339
• Molecular Formular: C29H24ClFN4O4
• Molecular Mass: 546.9766632
• Monoisotopic Mass: 546.14701117
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2c(Cl)cccc2F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C29H24ClFN4O4/c1-29-25-17(19-14-16(39-2)10-11-23(19)33-25)12-13-34(29)28(38)35(27(29)37)24-9-4-3-6-18(24)26(36)32-15-20-21(30)7-5-8-22(20)31/h3-11,14,33H,12-13,15H2,1-2H3,(H,32,36)/t29-/m0/s1
• InChIKey: KXWVICHVBIFHRO-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]benzamide
• IUPAC Traditional name: 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]benzamide

Database IDs

• PubChem SID: 164259249
• PubChem CID: 6571126

CALCULATED PROPERTIES

• Acid pKa: 13.796712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.470802
• LogD (pH = 7.4): 4.470802
• Log P: 4.470802
• Molar Refractivity: 144.034 cm^3
• Polarizability: 55.45459 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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