2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione

C21H21FN2O3 — CID 168517990

IUPAC2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione
SMILESCN1CCC(COc2c(F)cccc2N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H21FN2O3/c1-23-11-9-14(10-12-23)13-27-19-17(22)7-4-8-18(19)24-20(25)15-5-2-3-6-16(15)21(24)26/h2-8,14H,9-13H2,1H3
InChIKeyVFXLDMNNGKZDHH-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.35
Rot. Bonds4

About 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione

2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione (PubChem CID 168517990) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione
PubChem CID168517990
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione
SMILESCN1CCC(COc2c(F)cccc2N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H21FN2O3/c1-23-11-9-14(10-12-23)13-27-19-17(22)7-4-8-18(19)24-20(25)15-5-2-3-6-16(15)21(24)26/h2-8,14H,9-13H2,1H3
InChIKeyVFXLDMNNGKZDHH-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione with MolForge

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643561
4-[(3-fluoro-2-isocyanatophenoxy)methyl]-1-methylpiperidine
CID 169354346
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
2-(3-fluoro-2-iodophenyl)isoindole-1,3-dione
CID 114259645
4-[(2-azido-3-fluorophenoxy)methyl]-1-methylpiperidine
CID 169325791
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline
CID 168582833
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
2,6-difluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62655067
1-methyl-4-[(4-methylphenoxy)methyl]piperidine
CID 123249578
1-bromo-2-(cyclopropylmethoxy)-3-fluorobenzene
CID 59382984
2-(cyclohexylmethoxy)-1-fluoro-3-methylbenzene
CID 59117163
2-fluoro-6-[(1-methylpiperidin-4-yl)methyl]aniline
CID 105479556

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione (CID 168517990) is 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione is CN1CCC(COc2c(F)cccc2N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione?
The InChIKey is VFXLDMNNGKZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-23-11-9-14(10-12-23)13-27-19-17(22)7-4-8-18(19)24-20(25)15-5-2-3-6-16(15)21(24)26/h2-8,14H,9-13H2,1H3.
What are the key properties of 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione?
2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione has a molecular weight of 368.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).