5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile

C22H22FN5O3 — CID 130233334

About 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile

5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile (PubChem CID 130233334) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
• PubChem CID: 130233334
• Molecular Formula: C22H22FN5O3
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.17
• IUPAC Name: 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
• SMILES: N#Cc1cc(COc2cc3n(c(=O)n2)CC2CN(C(=O)C4CCC4)CCN32)ccc1F
• InChI: InChI=1S/C22H22FN5O3/c23-18-5-4-14(8-16(18)10-24)13-31-19-9-20-27-7-6-26(21(29)15-2-1-3-15)11-17(27)12-28(20)22(30)25-19/h4-5,8-9,15,17H,1-3,6-7,11-13H2
• InChIKey: DUSDXXROOVKJRM-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 91.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile (CID 130233334) is 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile is N#Cc1cc(COc2cc3n(c(=O)n2)CC2CN(C(=O)C4CCC4)CCN32)ccc1F.

What is the InChIKey of 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile?

The InChIKey is DUSDXXROOVKJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-18-5-4-14(8-16(18)10-24)13-31-19-9-20-27-7-6-26(21(29)15-2-1-3-15)11-17(27)12-28(20)22(30)25-19/h4-5,8-9,15,17H,1-3,6-7,11-13H2.

What are the key properties of 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile?

5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 423.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 130233334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).