(8S)-6-benzyl-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: 198105
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(Cc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H23N3O2/c31-24-17-29(16-18-9-3-1-4-10-18)27(32)23-15-21-20-13-7-8-14-22(20)28-25(21)26(30(23)24)19-11-5-2-6-12-19/h1-14,23,26,28H,15-17H2/t23-,26?/m0/s1
• InChIKey: QOLYEMQAJKMMHC-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-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-benzyl-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: 164254015
• PubChem CID: 16399098

CALCULATED PROPERTIES

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.74058
• LogD (pH = 7.4): 3.74058
• Log P: 3.74058
• Molar Refractivity: 122.9273 cm^3
• Polarizability: 48.593742 Å^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds