3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

• ChemBase ID: 304080
• Molecular Formular: C17H9NO3
• Molecular Mass: 275.25826
• Monoisotopic Mass: 275.05824315
• SMILES: c12c(c3c4c(c1)ccnc4C(=O)c1c3cccc1)OCO2
• Canonical SMILES: O=C1c2ccccc2c2c3c1nccc3cc1c2OCO1
• InChI: InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
• InChIKey: MUMCCPUVOAUBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
• IUPAC Traditional name: 3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
• Synonyms: Liriodenine

Database IDs

• CAS Number: 475-75-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.883541
• LogD (pH = 7.4): 2.8874168
• Log P: 2.8874664
• Molar Refractivity: 75.3999 cm^3
• Polarizability: 31.728996 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 96.0