(5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C23H23FN2O5 — CID 159185059

IUPAC(5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(-c3ccc(C4=NC(CO)CO4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN2O5/c1-14(28)2-8-19-11-26(23(29)31-19)18-7-9-20(21(24)10-18)15-3-5-16(6-4-15)22-25-17(12-27)13-30-22/h3-7,9-10,17,19,27H,2,8,11-13H2,1H3/t17?,19-/m0/s1
InChIKeyKNJNPLMSKBLNCT-NNBQYGFHSA-N
MW426.44 g/mol
LogP3.32
Rot. Bonds7

About (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 159185059) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID159185059
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(-c3ccc(C4=NC(CO)CO4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H23FN2O5/c1-14(28)2-8-19-11-26(23(29)31-19)18-7-9-20(21(24)10-18)15-3-5-16(6-4-15)22-25-17(12-27)13-30-22/h3-7,9-10,17,19,27H,2,8,11-13H2,1H3/t17?,19-/m0/s1
InChIKeyKNJNPLMSKBLNCT-NNBQYGFHSA-N
XLogP3.32
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-(3-fluoro-4-propan-2-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58277102
N-[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]ethyl]pyridine-3-carboxamide
CID 58045537
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
(5S)-3-[4-[6-[1-(2-aminoacetyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-pyridinyl]-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159018748
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 166997316
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157352666
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
[2-[[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
CID 169425474
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 159185059) is (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(-c3ccc(C4=NC(CO)CO4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is KNJNPLMSKBLNCT-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-14(28)2-8-19-11-26(23(29)31-19)18-7-9-20(21(24)10-18)15-3-5-16(6-4-15)22-25-17(12-27)13-30-22/h3-7,9-10,17,19,27H,2,8,11-13H2,1H3/t17?,19-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 426.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-[4-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 159185059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).