5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

C22H22FN2O5P — CID 58652595

IUPAC5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOP(=O)(OCC)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H22FN2O5P/c1-3-29-31(28,30-4-2)21-16-6-5-11-24-19(16)20(26)18-17(21)13-25(22(18)27)12-14-7-9-15(23)10-8-14/h5-11,26H,3-4,12-13H2,1-2H3
InChIKeyWHIRPWREKDZWMA-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.13
Rot. Bonds7

About 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58652595) has the molecular formula C22H22FN2O5P and a molecular weight of 444.40 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58652595
Molecular FormulaC22H22FN2O5P
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Name5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOP(=O)(OCC)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H22FN2O5P/c1-3-29-31(28,30-4-2)21-16-6-5-11-24-19(16)20(26)18-17(21)13-25(22(18)27)12-14-7-9-15(23)10-8-14/h5-11,26H,3-4,12-13H2,1-2H3
InChIKeyWHIRPWREKDZWMA-UHFFFAOYSA-N
XLogP4.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58652595) is 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is CCOP(=O)(OCC)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is WHIRPWREKDZWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN2O5P/c1-3-29-31(28,30-4-2)21-16-6-5-11-24-19(16)20(26)18-17(21)13-25(22(18)27)12-14-7-9-15(23)10-8-14/h5-11,26H,3-4,12-13H2,1-2H3.
What are the key properties of 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 444.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58652595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).