6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile

C16H18FN3O2 — CID 131743764

IUPAC6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile
SMILESN#Cc1cc(F)cc2c1C(=O)N(CCCN1CCOCC1)C2
InChIInChI=1S/C16H18FN3O2/c17-14-8-12(10-18)15-13(9-14)11-20(16(15)21)3-1-2-19-4-6-22-7-5-19/h8-9H,1-7,11H2
InChIKeyVWEBHAQVIIYCLE-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.38
Rot. Bonds4

About 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile

6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile (PubChem CID 131743764) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile
PubChem CID131743764
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile
SMILESN#Cc1cc(F)cc2c1C(=O)N(CCCN1CCOCC1)C2
InChIInChI=1S/C16H18FN3O2/c17-14-8-12(10-18)15-13(9-14)11-20(16(15)21)3-1-2-19-4-6-22-7-5-19/h8-9H,1-7,11H2
InChIKeyVWEBHAQVIIYCLE-UHFFFAOYSA-N
XLogP1.38
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile?
The IUPAC name of 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile (CID 131743764) is 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile.
What is the SMILES notation for 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile?
The canonical SMILES for 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile is N#Cc1cc(F)cc2c1C(=O)N(CCCN1CCOCC1)C2.
What is the InChIKey of 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile?
The InChIKey is VWEBHAQVIIYCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c17-14-8-12(10-18)15-13(9-14)11-20(16(15)21)3-1-2-19-4-6-22-7-5-19/h8-9H,1-7,11H2.
What are the key properties of 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile?
6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile has a molecular weight of 303.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carbonitrile is sourced from PubChem (CID 131743764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).