[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

C36H38FN4O9P — CID 11527758

IUPAC[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
SMILESCCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1
InChIInChI=1S/C36H38FN4O9P/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/h4-15,24,42H,3,16-23H2,1-2H3/t24-,51?/m0/s1
InChIKeyFYMUJUBSJMIQRH-UUHYDCCPSA-N
MW720.69 g/mol
LogP5.59
Rot. Bonds12

About [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

[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 (PubChem CID 11527758) 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-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-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-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate
PubChem CID11527758
Molecular FormulaC36H38FN4O9P
Molecular Weight720.69 g/mol
Exact Mass720.24
IUPAC Name[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
SMILESCCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)Oc1ccccc1
InChIInChI=1S/C36H38FN4O9P/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/h4-15,24,42H,3,16-23H2,1-2H3/t24-,51?/m0/s1
InChIKeyFYMUJUBSJMIQRH-UUHYDCCPSA-N
XLogP5.59
TPSA148.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-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-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate (CID 11527758) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOC(=O)[C@H](C)OP(=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-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate?
The InChIKey is FYMUJUBSJMIQRH-UUHYDCCPSA-N. The full InChI is InChI=1S/C36H38FN4O9P/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/h4-15,24,42H,3,16-23H2,1-2H3/t24-,51?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 720.69 g/mol, XLogP of 5.59, 12 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-[[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-phenoxyphosphoryl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11527758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).