[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate

C23H18FN3O6 — CID 10049478

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
SMILESO=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)N1CCOCC1
InChIInChI=1S/C23H18FN3O6/c24-14-5-3-13(4-6-14)12-27-21(29)16-17(22(27)30)20(15-2-1-7-25-18(15)19(16)28)33-23(31)26-8-10-32-11-9-26/h1-7,28H,8-12H2
InChIKeyXYNZHKUCABJGDK-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.71
Rot. Bonds3

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate (PubChem CID 10049478) has the molecular formula C23H18FN3O6 and a molecular weight of 451.41 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
PubChem CID10049478
Molecular FormulaC23H18FN3O6
Molecular Weight451.41 g/mol
Exact Mass451.12
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
SMILESO=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)N1CCOCC1
InChIInChI=1S/C23H18FN3O6/c24-14-5-3-13(4-6-14)12-27-21(29)16-17(22(27)30)20(15-2-1-7-25-18(15)19(16)28)33-23(31)26-8-10-32-11-9-26/h1-7,28H,8-12H2
InChIKeyXYNZHKUCABJGDK-UHFFFAOYSA-N
XLogP2.71
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate (CID 10049478) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate is O=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)N1CCOCC1.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The InChIKey is XYNZHKUCABJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O6/c24-14-5-3-13(4-6-14)12-27-21(29)16-17(22(27)30)20(15-2-1-7-25-18(15)19(16)28)33-23(31)26-8-10-32-11-9-26/h1-7,28H,8-12H2.
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate has a molecular weight of 451.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 10049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).