N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H22FN3O3 — CID 11211603

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC#CCNCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-10-24-12-16-4-6-17(7-5-16)20-9-8-18(11-21(20)23)26-14-19(29-22(26)28)13-25-15(2)27/h1,4-9,11,19,24H,10,12-14H2,2H3,(H,25,27)/t19-/m0/s1
InChIKeyRXLDUMWKOASJRB-IBGZPJMESA-N
MW395.43 g/mol
LogP2.68
Rot. Bonds7

About N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11211603) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11211603
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC#CCNCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
InChIInChI=1S/C22H22FN3O3/c1-3-10-24-12-16-4-6-17(7-5-16)20-9-8-18(11-21(20)23)26-14-19(29-22(26)28)13-25-15(2)27/h1,4-9,11,19,24H,10,12-14H2,2H3,(H,25,27)/t19-/m0/s1
InChIKeyRXLDUMWKOASJRB-IBGZPJMESA-N
XLogP2.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11211603) is N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C#CCNCc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is RXLDUMWKOASJRB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-10-24-12-16-4-6-17(7-5-16)20-9-8-18(11-21(20)23)26-14-19(29-22(26)28)13-25-15(2)27/h1,4-9,11,19,24H,10,12-14H2,2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 395.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[(prop-2-ynylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11211603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).