(8S)-6-[(4-chlorophenyl)methyl]-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: 196666
• Molecular Formular: C27H22ClN3O2
• Molecular Mass: 455.93548
• Monoisotopic Mass: 455.14005464
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(Cl)cc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H22ClN3O2/c28-19-12-10-17(11-13-19)15-30-16-24(32)31-23(27(30)33)14-21-20-8-4-5-9-22(20)29-25(21)26(31)18-6-2-1-3-7-18/h1-13,23,26,29H,14-16H2/t23-,26?/m0/s1
• InChIKey: LYCWJAMTFURHQS-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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: 164252576
• PubChem CID: 16398833

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3446245
• LogD (pH = 7.4): 4.3446245
• Log P: 4.3446245
• Molar Refractivity: 127.7321 cm^3
• Polarizability: 50.422897 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds