(2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 208979
• Molecular Formular: C31H30FN3O4
• Molecular Mass: 527.5860032
• Monoisotopic Mass: 527.22203468
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(F)cccc2)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1F
• InChI: InChI=1S/C31H30FN3O4/c1-4-16-39-25-15-14-19(17-26(25)38-5-2)21-18-34-30(37)35(24-13-9-7-11-22(24)32)29(36)31(34,3)28-27(21)20-10-6-8-12-23(20)33-28/h6-15,17,21,33H,4-5,16,18H2,1-3H3/t21?,31-/m0/s1
• InChIKey: LCNNOWQGHXMVQV-LAUUFCHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164264889
• PubChem CID: 16402530

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6452117
• LogD (pH = 7.4): 5.6452117
• Log P: 5.6452117
• Molar Refractivity: 145.6925 cm^3
• Polarizability: 56.91003 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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