(2S)-9-(4-bromophenyl)-4-cyclopropyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209669
• Molecular Formular: C24H22BrN3O2
• Molecular Mass: 464.35438
• Monoisotopic Mass: 463.08953896
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C24H22BrN3O2/c1-24-22-21(17-4-2-3-5-19(17)26-22)18(14-6-8-15(25)9-7-14)12-28(24)20(29)13-27(23(24)30)16-10-11-16/h2-9,16,18,26H,10-13H2,1H3/t18?,24-/m0/s1
• InChIKey: FMXJAWHDQWSVPY-LUTIACGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-cyclopropyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-bromophenyl)-4-cyclopropyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164265579
• PubChem CID: 16402893

CALCULATED PROPERTIES

• Acid pKa: 14.902279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3977265
• LogD (pH = 7.4): 3.3977265
• Log P: 3.3977265
• Molar Refractivity: 118.1458 cm^3
• Polarizability: 46.443764 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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