4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C22H24FNO5 — CID 123623677

IUPAC4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(F)c2OC)CN(C2COCCC2O)C3=O)cc1
InChIInChI=1S/C22H24FNO5/c1-27-15-5-3-13(4-6-15)9-14-10-16-17(20(23)21(14)28-2)11-24(22(16)26)18-12-29-8-7-19(18)25/h3-6,10,18-19,25H,7-9,11-12H2,1-2H3
InChIKeyUEWHVJSFCSTFKS-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.54
Rot. Bonds5

About 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 123623677) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID123623677
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(F)c2OC)CN(C2COCCC2O)C3=O)cc1
InChIInChI=1S/C22H24FNO5/c1-27-15-5-3-13(4-6-15)9-14-10-16-17(20(23)21(14)28-2)11-24(22(16)26)18-12-29-8-7-19(18)25/h3-6,10,18-19,25H,7-9,11-12H2,1-2H3
InChIKeyUEWHVJSFCSTFKS-UHFFFAOYSA-N
XLogP2.54
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468152
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
CID 118474210
2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 123872834
6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138668962
8-(4-hydroxyoxan-3-yl)-7-oxo-9H-pyrrolo[3,4-h]quinoline-5-carbaldehyde
CID 123788005
2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
CID 118468295
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 123623677) is 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(Cc2cc3c(c(F)c2OC)CN(C2COCCC2O)C3=O)cc1.
What is the InChIKey of 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is UEWHVJSFCSTFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-27-15-5-3-13(4-6-15)9-14-10-16-17(20(23)21(14)28-2)11-24(22(16)26)18-12-29-8-7-19(18)25/h3-6,10,18-19,25H,7-9,11-12H2,1-2H3.
What are the key properties of 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 401.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 123623677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).