4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one

C25H26F2N2O3 — CID 172582213

IUPAC4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(F)cc(CC3CCC(C(=O)N4OCC[C@H]4c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C25H26F2N2O3/c26-19-7-5-17(6-8-19)23-9-10-32-29(23)25(31)18-3-1-15(2-4-18)11-16-12-20-21(22(27)13-16)14-28-24(20)30/h5-8,12-13,15,18,23H,1-4,9-11,14H2,(H,28,30)/t15?,18?,23-/m0/s1
InChIKeyKWGLOCUBQFETFS-AXZBZIEJSA-N
MW440.49 g/mol
LogP4.46
Rot. Bonds4

About 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one

4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one (PubChem CID 172582213) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
PubChem CID172582213
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2c(F)cc(CC3CCC(C(=O)N4OCC[C@H]4c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C25H26F2N2O3/c26-19-7-5-17(6-8-19)23-9-10-32-29(23)25(31)18-3-1-15(2-4-18)11-16-12-20-21(22(27)13-16)14-28-24(20)30/h5-8,12-13,15,18,23H,1-4,9-11,14H2,(H,28,30)/t15?,18?,23-/m0/s1
InChIKeyKWGLOCUBQFETFS-AXZBZIEJSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
CID 172581796
2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide
CID 172581735
[4-[(5-fluoro-2-methyl-4-pyridinyl)methyl]cyclohexyl]-[(3S)-3-(6-methyl-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone
CID 172581704
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 172582777
3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
CID 172582814
[3-[(4-fluorophenyl)methyl]azetidin-1-yl]-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]methanone
CID 150818817
[4-[(8-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)methyl]cyclohexyl]-[(3S)-3-(5-fluoro-6-methyl-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone
CID 172582043
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-(1-ethylpiperidin-4-yl)methanone
CID 155250733
[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone
CID 172581845
[4-[(3,7-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]cyclohexyl]-[(3S)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]methanone
CID 172581874
[4-[(5-fluoro-2-methyl-3-pyridinyl)methyl]cyclohexyl]-[(3S)-3-(5-methylpyrazin-2-yl)-1,2-oxazolidin-2-yl]methanone
CID 172582080

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one (CID 172582213) is 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one is O=C1NCc2c(F)cc(CC3CCC(C(=O)N4OCC[C@H]4c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is KWGLOCUBQFETFS-AXZBZIEJSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c26-19-7-5-17(6-8-19)23-9-10-32-29(23)25(31)18-3-1-15(2-4-18)11-16-12-20-21(22(27)13-16)14-28-24(20)30/h5-8,12-13,15,18,23H,1-4,9-11,14H2,(H,28,30)/t15?,18?,23-/m0/s1.
What are the key properties of 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 440.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 172582213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).