(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 196391
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H21N3O4/c31-26-21-15-19-18-8-4-5-9-20(18)28-24(19)25(16-6-2-1-3-7-16)30(21)27(32)29(26)17-10-11-22-23(14-17)34-13-12-33-22/h1-11,14,21,25,28H,12-13,15H2/t21-,25?/m0/s1
• InChIKey: DJIUMEBBLFJGPB-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164252301
• PubChem CID: 16398770

CALCULATED PROPERTIES

• Acid pKa: 12.927095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9475439
• LogD (pH = 7.4): 3.9475427
• Log P: 3.9475439
• Molar Refractivity: 124.4888 cm^3
• Polarizability: 49.163094 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds