(2S)-4-(2,4-difluorophenyl)-8-(2-methoxyphenyl)-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: 209230
• Molecular Formular: C27H21F2N3O3
• Molecular Mass: 473.4707464
• Monoisotopic Mass: 473.15509799
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(cc(cc2)F)F)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1F)F
• InChI: InChI=1S/C27H21F2N3O3/c1-27-24-23(17-8-3-5-9-20(17)30-24)18(16-7-4-6-10-22(16)35-2)14-31(27)26(34)32(25(27)33)21-12-11-15(28)13-19(21)29/h3-13,18,30H,14H2,1-2H3/t18?,27-/m0/s1
• InChIKey: QHKQOSLGAHJBTB-UEEDVJNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,4-difluorophenyl)-8-(2-methoxyphenyl)-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)-4-(2,4-difluorophenyl)-8-(2-methoxyphenyl)-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: 164265140
• PubChem CID: 16402671

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7094464
• LogD (pH = 7.4): 4.7094464
• Log P: 4.7094464
• Molar Refractivity: 125.4245 cm^3
• Polarizability: 48.540268 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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