2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione

C22H19FN4O3 — CID 169448285

IUPAC2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCN(c2cc(=O)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C22H19FN4O3/c23-14-5-6-18-17(11-14)19(12-20(28)24-18)26-9-7-25(8-10-26)13-27-21(29)15-3-1-2-4-16(15)22(27)30/h1-6,11-12H,7-10,13H2,(H,24,28)
InChIKeyMBUWHWOVMFODFR-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.04
Rot. Bonds3

About 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione

2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 169448285) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID169448285
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CN1CCN(c2cc(=O)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C22H19FN4O3/c23-14-5-6-18-17(11-14)19(12-20(28)24-18)26-9-7-25(8-10-26)13-27-21(29)15-3-1-2-4-16(15)22(27)30/h1-6,11-12H,7-10,13H2,(H,24,28)
InChIKeyMBUWHWOVMFODFR-UHFFFAOYSA-N
XLogP2.04
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione (CID 169448285) is 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CN1CCN(c2cc(=O)[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is MBUWHWOVMFODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-14-5-6-18-17(11-14)19(12-20(28)24-18)26-9-7-25(8-10-26)13-27-21(29)15-3-1-2-4-16(15)22(27)30/h1-6,11-12H,7-10,13H2,(H,24,28).
What are the key properties of 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 406.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 169448285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).