(8S)-6-[(E)-[(2,4-dichlorophenyl)methylidene]amino]-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: 200924
• Molecular Formular: C27H20Cl2N4O2
• Molecular Mass: 503.3793
• Monoisotopic Mass: 502.09633126
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H20Cl2N4O2/c28-18-11-10-17(21(29)12-18)14-30-32-15-24(34)33-23(27(32)35)13-20-19-8-4-5-9-22(19)31-25(20)26(33)16-6-2-1-3-7-16/h1-12,14,23,26,31H,13,15H2/b30-14+/t23-,26?/m0/s1
• InChIKey: UUTUXOVPQLERGW-KLQVVIRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2,4-dichlorophenyl)methylidene]amino]-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-[(E)-[(2,4-dichlorophenyl)methylidene]amino]-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: 164256834
• PubChem CID: 16399743

CALCULATED PROPERTIES

• Acid pKa: 15.074651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1397614
• LogD (pH = 7.4): 5.1397686
• Log P: 5.1397686
• Molar Refractivity: 136.1267 cm^3
• Polarizability: 53.01652 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds