sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide

C64H69F2N8NaO19P2 — CID 162008352

About sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide

sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide (PubChem CID 162008352) has the molecular formula C64H69F2N8NaO19P2 and a molecular weight of 1377.23 g/mol. Its IUPAC name is sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide
• PubChem CID: 162008352
• Molecular Formula: C64H69F2N8NaO19P2
• Molecular Weight: 1377.23 g/mol
• Exact Mass: 1376.40
• IUPAC Name: sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide
• SMILES: CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1.C[C@H](OP(=O)(O)CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)C(=O)O.[Na+].[OH-]
• InChI: InChI=1S/C36H38FN4O9P.C28H30FN4O9P.Na.H2O/c1-3-47-35(44)24(2)49-51(46,50-27-8-5-4-6-9-27)21-20-39-16-18-40(19-17-39)36(45)48-33-28-10-7-15-38-31(28)32(42)30-29(33)23-41(34(30)43)22-25-11-13-26(37)14-12-25;1-17(27(36)37)42-43(39,40)14-13-31-9-11-32(12-10-31)28(38)41-25-20-3-2-8-30-23(20)24(34)22-21(25)16-33(26(22)35)15-18-4-6-19(29)7-5-18;;/h4-15,24,42H,3,16-23H2,1-2H3;2-8,17,34H,9-16H2,1H3,(H,36,37)(H,39,40);;1H2/q;;+1;/p-1/t24-,51?;17-;;/m00../s1
• InChIKey: YTDHBBUNZQEFSD-INXXDAOBSA-M
• XLogP: 5.45
• TPSA: 348.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.23
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide?

The IUPAC name of sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide (CID 162008352) is sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide.

What is the SMILES notation for sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide?

The canonical SMILES for sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide is CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1.C[C@H](OP(=O)(O)CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)C(=O)O.[Na+].[OH-].

What is the InChIKey of sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide?

The InChIKey is YTDHBBUNZQEFSD-INXXDAOBSA-M. The full InChI is InChI=1S/C36H38FN4O9P.C28H30FN4O9P.Na.H2O/c1-3-47-35(44)24(2)49-51(46,50-27-8-5-4-6-9-27)21-20-39-16-18-40(19-17-39)36(45)48-33-28-10-7-15-38-31(28)32(42)30-29(33)23-41(34(30)43)22-25-11-13-26(37)14-12-25;1-17(27(36)37)42-43(39,40)14-13-31-9-11-32(12-10-31)28(38)41-25-20-3-2-8-30-23(20)24(34)22-21(25)16-33(26(22)35)15-18-4-6-19(29)7-5-18;;/h4-15,24,42H,3,16-23H2,1-2H3;2-8,17,34H,9-16H2,1H3,(H,36,37)(H,39,40);;1H2/q;;+1;/p-1/t24-,51?;17-;;/m00../s1.

What are the key properties of sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide?

sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide has a molecular weight of 1377.23 g/mol, XLogP of 5.45, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate;(2S)-2-[2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid;hydroxide is sourced from PubChem (CID 162008352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).