(5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one

C23H25FN2O6 — CID 148813347

IUPAC(5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
SMILESO=C(CC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Cc1cccc(O)c1O
InChIInChI=1S/C23H25FN2O6/c24-19-13-16(4-7-20(19)25-8-10-31-11-9-25)26-14-18(32-23(26)30)6-5-17(27)12-15-2-1-3-21(28)22(15)29/h1-4,7,13,18,28-29H,5-6,8-12,14H2/t18-/m0/s1
InChIKeyOQIVTQBGCMJYPX-SFHVURJKSA-N
MW444.46 g/mol
LogP2.99
Rot. Bonds7

About (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one

(5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one (PubChem CID 148813347) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
PubChem CID148813347
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name(5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
SMILESO=C(CC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Cc1cccc(O)c1O
InChIInChI=1S/C23H25FN2O6/c24-19-13-16(4-7-20(19)25-8-10-31-11-9-25)26-14-18(32-23(26)30)6-5-17(27)12-15-2-1-3-21(28)22(15)29/h1-4,7,13,18,28-29H,5-6,8-12,14H2/t18-/m0/s1
InChIKeyOQIVTQBGCMJYPX-SFHVURJKSA-N
XLogP2.99
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90271096
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylsulfanylurea
CID 174371329
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one (CID 148813347) is (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one is O=C(CC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Cc1cccc(O)c1O.
What is the InChIKey of (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one?
The InChIKey is OQIVTQBGCMJYPX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25FN2O6/c24-19-13-16(4-7-20(19)25-8-10-31-11-9-25)26-14-18(32-23(26)30)6-5-17(27)12-15-2-1-3-21(28)22(15)29/h1-4,7,13,18,28-29H,5-6,8-12,14H2/t18-/m0/s1.
What are the key properties of (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one?
(5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 444.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(2,3-dihydroxyphenyl)-3-oxobutyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 148813347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).