(4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one

C22H21FN2O4 — CID 58125055

IUPAC(4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
SMILESC#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cncc(F)c1
InChIInChI=1S/C22H21FN2O4/c1-2-3-9-19(20(26)16-11-17(23)13-24-12-16)21(27)25-18(14-29-22(25)28)10-15-7-5-4-6-8-15/h1,4-8,11-13,18-20,26H,3,9-10,14H2/t18-,19+,20+/m0/s1
InChIKeyUZYIMJJAWRQWQK-XUVXKRRUSA-N
MW396.42 g/mol
LogP2.87
Rot. Bonds7

About (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 58125055) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
PubChem CID58125055
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one
SMILESC#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cncc(F)c1
InChIInChI=1S/C22H21FN2O4/c1-2-3-9-19(20(26)16-11-17(23)13-24-12-16)21(27)25-18(14-29-22(25)28)10-15-7-5-4-6-8-15/h1,4-8,11-13,18-20,26H,3,9-10,14H2/t18-,19+,20+/m0/s1
InChIKeyUZYIMJJAWRQWQK-XUVXKRRUSA-N
XLogP2.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one (CID 58125055) is (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one is C#CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1cncc(F)c1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
The InChIKey is UZYIMJJAWRQWQK-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-2-3-9-19(20(26)16-11-17(23)13-24-12-16)21(27)25-18(14-29-22(25)28)10-15-7-5-4-6-8-15/h1,4-8,11-13,18-20,26H,3,9-10,14H2/t18-,19+,20+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 396.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R)-2-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]hex-5-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58125055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).