methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate

C28H28F2N3O8P — CID 134282194

About methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate

methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate (PubChem CID 134282194) has the molecular formula C28H28F2N3O8P and a molecular weight of 603.51 g/mol. Its IUPAC name is methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate
• PubChem CID: 134282194
• Molecular Formula: C28H28F2N3O8P
• Molecular Weight: 603.51 g/mol
• Exact Mass: 603.16
• IUPAC Name: methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate
• SMILES: CCOP(=O)(OCC(=O)OC)Oc1c2n(ncc1=O)[C@@H](C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1CCCN1C2=O
• InChI: InChI=1S/C28H28F2N3O8P/c1-3-39-42(37,40-16-23(35)38-2)41-27-22(34)15-31-33-25(21-5-4-14-32(21)28(36)26(27)33)24(17-6-10-19(29)11-7-17)18-8-12-20(30)13-9-18/h6-13,15,21,24-25H,3-5,14,16H2,1-2H3/t21-,25-,42?/m1/s1
• InChIKey: HFRJHZUVOKAPJC-ZPGXTOMRSA-N
• XLogP: 4.23
• TPSA: 126.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate?

The IUPAC name of methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate (CID 134282194) is methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate.

What is the SMILES notation for methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate?

The canonical SMILES for methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate is CCOP(=O)(OCC(=O)OC)Oc1c2n(ncc1=O)[C@@H](C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H]1CCCN1C2=O.

What is the InChIKey of methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate?

The InChIKey is HFRJHZUVOKAPJC-ZPGXTOMRSA-N. The full InChI is InChI=1S/C28H28F2N3O8P/c1-3-39-42(37,40-16-23(35)38-2)41-27-22(34)15-31-33-25(21-5-4-14-32(21)28(36)26(27)33)24(17-6-10-19(29)11-7-17)18-8-12-20(30)13-9-18/h6-13,15,21,24-25H,3-5,14,16H2,1-2H3/t21-,25-,42?/m1/s1.

What are the key properties of methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate?

methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate has a molecular weight of 603.51 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S,3R)-2-[bis(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxy-ethoxyphosphoryl]oxyacetate is sourced from PubChem (CID 134282194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).