(8R)-6-[(E)-[(2-chlorophenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196570
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: N12[C@@H](C(=O)N(CC1=O)/N=C/c1c(Cl)cccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccccc2Cl)CC(=O)N2[C@@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H17ClN4O2/c22-16-7-3-1-5-13(16)10-23-26-12-20(27)25-11-18-15(9-19(25)21(26)28)14-6-2-4-8-17(14)24-18/h1-8,10,19,24H,9,11-12H2/b23-10+/t19-/m1/s1
• InChIKey: SULOCANSGFYJQF-LCLGRWFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-[(E)-[(2-chlorophenyl)methylidene]amino]-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: (8R)-6-[(E)-[(2-chlorophenyl)methylidene]amino]-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: 164252480
• PubChem CID: 9560532

CALCULATED PROPERTIES

• Acid pKa: 15.22855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7514718
• LogD (pH = 7.4): 2.7514837
• Log P: 2.751484
• Molar Refractivity: 107.0391 cm^3
• Polarizability: 41.557858 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds