(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one

C23H23FN4O2 — CID 90363165

IUPAC(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2ccc(-c3ccc4c(c3)CN(c3ccn(C)n3)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN4O2/c1-3-19-14-28(23(29)30-19)18-6-7-20(21(24)11-18)15-4-5-16-12-27(13-17(16)10-15)22-8-9-26(2)25-22/h4-11,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyJTCYIGDLJLEEKL-IBGZPJMESA-N
MW406.46 g/mol
LogP4.48
Rot. Bonds4

About (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 90363165) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID90363165
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2ccc(-c3ccc4c(c3)CN(c3ccn(C)n3)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN4O2/c1-3-19-14-28(23(29)30-19)18-6-7-20(21(24)11-18)15-4-5-16-12-27(13-17(16)10-15)22-8-9-26(2)25-22/h4-11,19H,3,12-14H2,1-2H3/t19-/m0/s1
InChIKeyJTCYIGDLJLEEKL-IBGZPJMESA-N
XLogP4.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 78104715
(5S)-5-ethyl-3-[3-fluoro-4-[2-(2-methyltetrazol-5-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-[2-(2H-triazol-4-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[2-(2-methyltetrazol-5-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;(5S)-3-[3-fluoro-4-[2-(2H-triazol-4-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158394635
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
4-[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 158139593
(5S)-5-ethyl-3-[3-fluoro-4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
CID 157350922
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
disodium;[(5R)-3-[3-fluoro-4-[2-(1-methyltetrazol-5-yl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
CID 140651593
[(5R)-3-[3-fluoro-4-[2-(3-methyltriazol-4-yl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 71541859
(5S)-5-ethyl-3-[3-fluoro-4-(3-nitrophenyl)phenyl]-1,3-oxazolidin-2-one
CID 157350921
(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 58045372
[(5R)-3-[3-fluoro-4-[2-(1H-imidazol-2-yl)-1,3-dihydroisoindol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy-methylphosphinic acid
CID 90363171
5-ethyl-3-(3-fluoro-4-pyrazolo[1,5-b]pyridazin-3-ylphenyl)-1,3-oxazolidin-2-one
CID 160984444

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 90363165) is (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one is CC[C@H]1CN(c2ccc(-c3ccc4c(c3)CN(c3ccn(C)n3)C4)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is JTCYIGDLJLEEKL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-3-19-14-28(23(29)30-19)18-6-7-20(21(24)11-18)15-4-5-16-12-27(13-17(16)10-15)22-8-9-26(2)25-22/h4-11,19H,3,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 406.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90363165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).