(2S)-9-(2-chlorophenyl)-4-cycloheptyl-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: 207179
• Molecular Formular: C28H30ClN3O2
• Molecular Mass: 476.0097
• Monoisotopic Mass: 475.2026549
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCCCC1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCCCC1
• InChI: InChI=1S/C28H30ClN3O2/c1-28-26-25(20-13-7-9-15-23(20)30-26)21(19-12-6-8-14-22(19)29)16-32(28)24(33)17-31(27(28)34)18-10-4-2-3-5-11-18/h6-9,12-15,18,21,30H,2-5,10-11,16-17H2,1H3/t21?,28-/m0/s1
• InChIKey: QUGUVVPJLYLXDF-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-cycloheptyl-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-(2-chlorophenyl)-4-cycloheptyl-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: 164263089
• PubChem CID: 16401787

CALCULATED PROPERTIES

• Acid pKa: 14.901647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0112934
• LogD (pH = 7.4): 5.0112934
• Log P: 5.0112934
• Molar Refractivity: 133.7318 cm^3
• Polarizability: 52.994404 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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