(4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one

C23H17FN2O3 — CID 69093536

IUPAC(4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3cc(F)ccn3)c2)c1
InChIInChI=1S/C23H17FN2O3/c1-28-20-7-3-6-17(13-20)22-21(26-23(27)29-22)16-5-2-4-15(12-16)8-9-19-14-18(24)10-11-25-19/h2-7,10-14,21-22H,1H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyWJIKTQJADAWZQD-FGZHOGPDSA-N
MW388.40 g/mol
LogP4.15
Rot. Bonds3

About (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one

(4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 69093536) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
PubChem CID69093536
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Name(4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3cc(F)ccn3)c2)c1
InChIInChI=1S/C23H17FN2O3/c1-28-20-7-3-6-17(13-20)22-21(26-23(27)29-22)16-5-2-4-15(12-16)8-9-19-14-18(24)10-11-25-19/h2-7,10-14,21-22H,1H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyWJIKTQJADAWZQD-FGZHOGPDSA-N
XLogP4.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one (CID 69093536) is (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one is COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3cc(F)ccn3)c2)c1.
What is the InChIKey of (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is WJIKTQJADAWZQD-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H17FN2O3/c1-28-20-7-3-6-17(13-20)22-21(26-23(27)29-22)16-5-2-4-15(12-16)8-9-19-14-18(24)10-11-25-19/h2-7,10-14,21-22H,1H3,(H,26,27)/t21-,22-/m1/s1.
What are the key properties of (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
(4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 388.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[3-[2-(4-fluoro-2-pyridinyl)ethynyl]phenyl]-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69093536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).