(20S)-1,12-diazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-2(7),3,5,13(18),14,16-hexaene-8,19-dione

• ChemBase ID: 185442
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: N12[C@@H]3N(c4c(C1=O)cccc4)CCC3C(=O)c1c2cccc1
• Canonical SMILES: O=C1c2ccccc2N2[C@H]3N1c1ccccc1C(=O)C3CC2
• InChI: InChI=1S/C18H14N2O2/c21-16-11-5-1-4-8-15(11)20-17-13(16)9-10-19(17)14-7-3-2-6-12(14)18(20)22/h1-8,13,17H,9-10H2/t13?,17-/m0/s1
• InChIKey: UKUOKGZWZJINED-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (20S)-1,12-diazapentacyclo[10.7.1.0^2,^7.0^9,^2^0.0^1^3,^1^8]icosa-2(7),3,5,13(18),14,16-hexaene-8,19-dione
• IUPAC Traditional name: (20S)-1,12-diazapentacyclo[10.7.1.0^2,^7.0^9,^2^0.0^1^3,^1^8]icosa-2(7),3,5,13(18),14,16-hexaene-8,19-dione

Database IDs

• PubChem SID: 164241352
• PubChem CID: 16396291

CALCULATED PROPERTIES

• Acid pKa: 14.125538
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7570364
• LogD (pH = 7.4): 2.7570362
• Log P: 2.7570364
• Molar Refractivity: 83.2906 cm^3
• Polarizability: 31.145695 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds