2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile

C17H15FN4O2S — CID 130232693

About 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile

2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile (PubChem CID 130232693) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
• PubChem CID: 130232693
• Molecular Formula: C17H15FN4O2S
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.09
• IUPAC Name: 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
• SMILES: N#Cc1cc(COc2cc3n(c(=O)n2)CC2CSCCN32)ccc1F
• InChI: InChI=1S/C17H15FN4O2S/c18-14-2-1-11(5-12(14)7-19)9-24-15-6-16-21-3-4-25-10-13(21)8-22(16)17(23)20-15/h1-2,5-6,13H,3-4,8-10H2
• InChIKey: KTFIHGSJGBFIHX-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 71.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?

The IUPAC name of 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile (CID 130232693) is 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile.

What is the SMILES notation for 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?

The canonical SMILES for 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile is N#Cc1cc(COc2cc3n(c(=O)n2)CC2CSCCN32)ccc1F.

What is the InChIKey of 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?

The InChIKey is KTFIHGSJGBFIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c18-14-2-1-11(5-12(14)7-19)9-24-15-6-16-21-3-4-25-10-13(21)8-22(16)17(23)20-15/h1-2,5-6,13H,3-4,8-10H2.

What are the key properties of 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile?

2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile has a molecular weight of 358.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 130232693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).