(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198855
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc3c(OCO3)cc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)OCO3)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H23N3O4/c32-25-15-30(14-17-10-11-23-24(12-17)35-16-34-23)28(33)22-13-20-19-8-4-5-9-21(19)29-26(20)27(31(22)25)18-6-2-1-3-7-18/h1-12,22,27,29H,13-16H2/t22-,27?/m0/s1
• InChIKey: CQBCGGRXHZSKFL-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-phenyl-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)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-phenyl-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: 164254765
• PubChem CID: 16399269

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3638134
• LogD (pH = 7.4): 3.3638134
• Log P: 3.3638134
• Molar Refractivity: 128.6942 cm^3
• Polarizability: 51.019108 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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