heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C23H32FN6O6P — CID 75604711

About heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 75604711) has the molecular formula C23H32FN6O6P and a molecular weight of 538.52 g/mol. Its IUPAC name is heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 75604711
• Molecular Formula: C23H32FN6O6P
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.21
• IUPAC Name: heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CCCCCCCOC(=O)C(C)NP1(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(C)(F)C2O1
• InChI: InChI=1S/C23H32FN6O6P/c1-4-5-6-7-8-11-33-21(31)15(2)29-37(32)34-12-17-19(36-37)22(3,24)23(13-25,35-17)18-10-9-16-20(26)27-14-28-30(16)18/h9-10,14-15,17,19H,4-8,11-12H2,1-3H3,(H,29,32)(H2,26,27,28)
• InChIKey: HFIMLYPLQSSLAW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 75604711) is heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CCCCCCCOC(=O)C(C)NP1(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(C)(F)C2O1.

What is the InChIKey of heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is HFIMLYPLQSSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN6O6P/c1-4-5-6-7-8-11-33-21(31)15(2)29-37(32)34-12-17-19(36-37)22(3,24)23(13-25,35-17)18-10-9-16-20(26)27-14-28-30(16)18/h9-10,14-15,17,19H,4-8,11-12H2,1-3H3,(H,29,32)(H2,26,27,28).

What are the key properties of heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 538.52 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl 2-[[6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 75604711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).