[3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid

C20H26FN3O11P2 — CID 87876599

About [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid

[3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid (PubChem CID 87876599) has the molecular formula C20H26FN3O11P2 and a molecular weight of 565.38 g/mol. Its IUPAC name is [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid
• PubChem CID: 87876599
• Molecular Formula: C20H26FN3O11P2
• Molecular Weight: 565.38 g/mol
• Exact Mass: 565.10
• IUPAC Name: [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid
• SMILES: CC1COc2c(N3CCN(CCC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)cc3c(=O)c(OC(=O)O)cn1c23
• InChI: InChI=1S/C20H26FN3O11P2/c1-11-10-34-19-16-12(18(25)14(9-24(11)16)35-20(26)27)8-13(21)17(19)23-6-4-22(5-7-23)3-2-15(36(28,29)30)37(31,32)33/h8-9,11,15H,2-7,10H2,1H3,(H,26,27)(H2,28,29,30)(H2,31,32,33)
• InChIKey: LFSBGXFQDXNCKW-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 199.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid?

The IUPAC name of [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid (CID 87876599) is [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid.

What is the SMILES notation for [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid?

The canonical SMILES for [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid is CC1COc2c(N3CCN(CCC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)cc3c(=O)c(OC(=O)O)cn1c23.

What is the InChIKey of [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid?

The InChIKey is LFSBGXFQDXNCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O11P2/c1-11-10-34-19-16-12(18(25)14(9-24(11)16)35-20(26)27)8-13(21)17(19)23-6-4-22(5-7-23)3-2-15(36(28,29)30)37(31,32)33/h8-9,11,15H,2-7,10H2,1H3,(H,26,27)(H2,28,29,30)(H2,31,32,33).

What are the key properties of [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid?

[3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid has a molecular weight of 565.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(11-carboxyoxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 87876599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).