(8S)-2-(4-chlorophenyl)-6-cycloheptyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204205
• Molecular Formular: C27H28ClN3O2
• Molecular Mass: 461.98312
• Monoisotopic Mass: 461.18700483
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCCC1)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCC1
• InChI: InChI=1S/C27H28ClN3O2/c28-18-13-11-17(12-14-18)26-25-21(20-9-5-6-10-22(20)29-25)15-23-27(33)30(16-24(32)31(23)26)19-7-3-1-2-4-8-19/h5-6,9-14,19,23,26,29H,1-4,7-8,15-16H2/t23-,26?/m0/s1
• InChIKey: RBIIZUXXNJWHCI-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-chlorophenyl)-6-cycloheptyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-chlorophenyl)-6-cycloheptyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164260115
• PubChem CID: 16401080

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.863991
• LogD (pH = 7.4): 4.863991
• Log P: 4.863991
• Molar Refractivity: 128.7347 cm^3
• Polarizability: 51.146694 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds