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

C22H21FN4O3 — CID 78104715

IUPAC3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCn1ccc(N2Cc3ccc(-c4ccc(N5CC(CO)OC5=O)cc4F)cc3C2)n1
InChIInChI=1S/C22H21FN4O3/c1-25-7-6-21(24-25)26-10-15-3-2-14(8-16(15)11-26)19-5-4-17(9-20(19)23)27-12-18(13-28)30-22(27)29/h2-9,18,28H,10-13H2,1H3
InChIKeyWSEAYPWGUYSKAH-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.06
Rot. Bonds4

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

3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 78104715) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID78104715
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESCn1ccc(N2Cc3ccc(-c4ccc(N5CC(CO)OC5=O)cc4F)cc3C2)n1
InChIInChI=1S/C22H21FN4O3/c1-25-7-6-21(24-25)26-10-15-3-2-14(8-16(15)11-26)19-5-4-17(9-20(19)23)27-12-18(13-28)30-22(27)29/h2-9,18,28H,10-13H2,1H3
InChIKeyWSEAYPWGUYSKAH-UHFFFAOYSA-N
XLogP3.06
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(5R)-3-[3-fluoro-4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 155004518
[(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
3-[3-fluoro-4-[6-[(1-methyltriazol-4-yl)amino]-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 78105087
3-[3-fluoro-4-[6-(triazol-1-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72752230
(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
(5R)-3-[3-fluoro-4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 11440117
3-[3-fluoro-4-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 72791370
[(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
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
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide
CID 145042320

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 78104715) is 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is Cn1ccc(N2Cc3ccc(-c4ccc(N5CC(CO)OC5=O)cc4F)cc3C2)n1.
What is the InChIKey of 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is WSEAYPWGUYSKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-25-7-6-21(24-25)26-10-15-3-2-14(8-16(15)11-26)19-5-4-17(9-20(19)23)27-12-18(13-28)30-22(27)29/h2-9,18,28H,10-13H2,1H3.
What are the key properties of 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 408.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 78104715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).