3-[2-(dimethylamino)ethyl]-13-oxa-5,15-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,6,8-tetraen-14-one

• ChemBase ID: 173676
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N12C(Cc3c(C1)c1c(cc3)[nH]cc1CCN(C)C)COC2=O
• Canonical SMILES: CN(CCc1c[nH]c2c1c1CN3C(=O)OCC3Cc1cc2)C
• InChI: InChI=1S/C17H21N3O2/c1-19(2)6-5-12-8-18-15-4-3-11-7-13-10-22-17(21)20(13)9-14(11)16(12)15/h3-4,8,13,18H,5-7,9-10H2,1-2H3
• InChIKey: YDKNKTBZEYUPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-13-oxa-5,15-diazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1,3,6,8-tetraen-14-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-13-oxa-5,15-diazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1,3,6,8-tetraen-14-one
• Synonyms: 1-[2(Dimethylamino)ethyl]-6,6a,7,11-tetrahydrooxazolo[3,4-b]pyrrolo[2,3-b]isoquinolin-9(3H)-one; N4-Methylene Zolmitriptan

Database IDs

• PubChem SID: 164229586
• PubChem CID: 71750330

CALCULATED PROPERTIES

• Acid pKa: 17.05794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3726968
• LogD (pH = 7.4): -0.10434786
• Log P: 2.0177786
• Molar Refractivity: 85.8905 cm^3
• Polarizability: 33.99201 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304225

Zolmitriptan (Z639000) impurity.