(1S,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one

• ChemBase ID: 304105
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1CCN2[C@H]3[C@H]1Cn1c([C@H]3CCC2)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3
• InChI: InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12-,15+/m1/s1
• InChIKey: MMCQRJPAMIHLQX-JMSVASOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-2,4-dien-6-one
• Synonyms: Neosophoramine

Database IDs

• CAS Number: 52932-74-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.274253
• LogD (pH = 7.4): -0.7826675
• Log P: 1.0133275
• Molar Refractivity: 74.0352 cm^3
• Polarizability: 27.694344 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0