[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate

C36H38FN4O9P — CID 87956566

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate (PubChem CID 87956566) has the molecular formula C36H38FN4O9P and a molecular weight of 720.69 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate
• PubChem CID: 87956566
• Molecular Formula: C36H38FN4O9P
• Molecular Weight: 720.69 g/mol
• Exact Mass: 720.24
• IUPAC Name: [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CCOP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1
• InChI: InChI=1S/C36H38FN4O9P/c1-2-47-30(42)14-21-48-51(46,50-27-7-4-3-5-8-27)22-20-39-16-18-40(19-17-39)36(45)49-34-28-9-6-15-38-32(28)33(43)31-29(34)24-41(35(31)44)23-25-10-12-26(37)13-11-25/h3-13,15,43H,2,14,16-24H2,1H3
• InChIKey: VLHULXDSESAZLG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 148.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate (CID 87956566) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate is CCOC(=O)CCOP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1.

What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

The InChIKey is VLHULXDSESAZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN4O9P/c1-2-47-30(42)14-21-48-51(46,50-27-7-4-3-5-8-27)22-20-39-16-18-40(19-17-39)36(45)49-34-28-9-6-15-38-32(28)33(43)31-29(34)24-41(35(31)44)23-25-10-12-26(37)13-11-25/h3-13,15,43H,2,14,16-24H2,1H3.

What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate has a molecular weight of 720.69 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-[2-[(3-ethoxy-3-oxopropoxy)-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87956566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).