(1S,11S,12R,16S)-14-(2H-1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-11-carboxamide

• ChemBase ID: 191530
• Molecular Formular: C22H17N3O5
• Molecular Mass: 403.38748
• Monoisotopic Mass: 403.11682066
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)N)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]2N1C=Cc1c2cccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17N3O5/c23-20(26)19-17-16(18-13-4-2-1-3-11(13)7-8-24(18)19)21(27)25(22(17)28)12-5-6-14-15(9-12)30-10-29-14/h1-9,16-19H,10H2,(H2,23,26)/t16-,17+,18+,19-/m0/s1
• InChIKey: DUKIQHQRTZFDOR-MANSERQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,12R,16S)-14-(2H-1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxamide
• IUPAC Traditional name: (1S,11S,12R,16S)-14-(2H-1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxamide

Database IDs

• PubChem SID: 164247440
• PubChem CID: 6557509

CALCULATED PROPERTIES

• Acid pKa: 12.381485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39417785
• LogD (pH = 7.4): 0.9336425
• Log P: 1.064955
• Molar Refractivity: 104.2241 cm^3
• Polarizability: 40.264996 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds