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

• ChemBase ID: 201197
• Molecular Formular: C27H22N4O2
• Molecular Mass: 434.48918
• Monoisotopic Mass: 434.17427596
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1ccccc1
• Canonical SMILES: O=C1N(/N=C/c2ccccc2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N4O2/c32-24-17-30(28-16-18-9-3-1-4-10-18)27(33)23-15-21-20-13-7-8-14-22(20)29-25(21)26(31(23)24)19-11-5-2-6-12-19/h1-14,16,23,26,29H,15,17H2/b28-16+/t23-,26?/m0/s1
• InChIKey: RPTRLRALCMUVPZ-XJOPEFDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-[(E)-(phenylmethylidene)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: (8S)-2-phenyl-6-[(E)-(phenylmethylidene)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: 164257107
• PubChem CID: 16399799

CALCULATED PROPERTIES

• Acid pKa: 15.074699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.931593
• LogD (pH = 7.4): 3.9316783
• Log P: 3.9316795
• Molar Refractivity: 126.5171 cm^3
• Polarizability: 49.298294 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds