6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one

C25H26F2N2O3 — CID 172581796

IUPAC6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(CC3CCC(C(=O)N4OCC[C@H]4c4cc(F)cc(F)c4)CC3)cc21
InChIInChI=1S/C25H26F2N2O3/c26-20-11-19(12-21(27)13-20)23-7-8-32-29(23)25(31)17-4-1-15(2-5-17)9-16-3-6-18-14-28-24(30)22(18)10-16/h3,6,10-13,15,17,23H,1-2,4-5,7-9,14H2,(H,28,30)/t15?,17?,23-/m0/s1
InChIKeyPRVWUPSEWKUKBU-ILWXKZJZSA-N
MW440.49 g/mol
LogP4.46
Rot. Bonds4

About 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one

6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one (PubChem CID 172581796) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
PubChem CID172581796
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(CC3CCC(C(=O)N4OCC[C@H]4c4cc(F)cc(F)c4)CC3)cc21
InChIInChI=1S/C25H26F2N2O3/c26-20-11-19(12-21(27)13-20)23-7-8-32-29(23)25(31)17-4-1-15(2-5-17)9-16-3-6-18-14-28-24(30)22(18)10-16/h3,6,10-13,15,17,23H,1-2,4-5,7-9,14H2,(H,28,30)/t15?,17?,23-/m0/s1
InChIKeyPRVWUPSEWKUKBU-ILWXKZJZSA-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

4-fluoro-6-[[4-[(3S)-3-(4-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
CID 172582213
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-(1-ethylpiperidin-4-yl)methanone
CID 155250733
3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
CID 172582814
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 172582777
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]methanone
CID 172581845
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
1-[4-chloro-3-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]phenyl]pyrrolidin-2-one
CID 172582877
2-[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxamide
CID 154697985
3-[2-(cyclohexanecarbonyl)-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172582946
3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581829

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one (CID 172581796) is 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(CC3CCC(C(=O)N4OCC[C@H]4c4cc(F)cc(F)c4)CC3)cc21.
What is the InChIKey of 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is PRVWUPSEWKUKBU-ILWXKZJZSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c26-20-11-19(12-21(27)13-20)23-7-8-32-29(23)25(31)17-4-1-15(2-5-17)9-16-3-6-18-14-28-24(30)22(18)10-16/h3,6,10-13,15,17,23H,1-2,4-5,7-9,14H2,(H,28,30)/t15?,17?,23-/m0/s1.
What are the key properties of 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one?
6-[[4-[(3S)-3-(3,5-difluorophenyl)-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 6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 172581796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).