7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

• ChemBase ID: 229533
• Molecular Formular: C17H11N5O2
• Molecular Mass: 317.30154
• Monoisotopic Mass: 317.09127462
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1Cc1occc1)C#N
• Canonical SMILES: N#Cc1cc2c(n(c1=N)Cc1ccco1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C17H11N5O2/c18-9-11-8-13-16(20-14-5-1-2-6-21(14)17(13)23)22(15(11)19)10-12-4-3-7-24-12/h1-8,19H,10H2
• InChIKey: DWMVHZAOXJMTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• IUPAC Traditional name: 7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• Synonyms: 1-Furan-2-ylmethyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carbonitrile

Database IDs

• MDL Number: MFCD01793631
• PubChem SID: 164285443
• PubChem CID: 671863

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0231297
• LogD (pH = 7.4): 1.0236382
• Log P: 1.0236448
• Molar Refractivity: 108.8068 cm^3
• Polarizability: 31.656408 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%