N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H29F2N3O3 — CID 88889242

IUPACN-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC=C/C(=C(F)\C=C(/C)N1C[C@H](CNC(C)=O)OC1=O)c1ccc(CNCCCF)cc1
InChIInChI=1S/C23H29F2N3O3/c1-4-21(19-8-6-18(7-9-19)13-26-11-5-10-24)22(25)12-16(2)28-15-20(31-23(28)30)14-27-17(3)29/h4,6-9,12,20,26H,1,5,10-11,13-15H2,2-3H3,(H,27,29)/b16-12+,22-21-/t20-/m0/s1
InChIKeyKOKGBGBYTYUZIM-YLHZGMEQSA-N
MW433.50 g/mol
LogP3.86
Rot. Bonds11

About N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 88889242) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID88889242
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC NameN-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC=C/C(=C(F)\C=C(/C)N1C[C@H](CNC(C)=O)OC1=O)c1ccc(CNCCCF)cc1
InChIInChI=1S/C23H29F2N3O3/c1-4-21(19-8-6-18(7-9-19)13-26-11-5-10-24)22(25)12-16(2)28-15-20(31-23(28)30)14-27-17(3)29/h4,6-9,12,20,26H,1,5,10-11,13-15H2,2-3H3,(H,27,29)/b16-12+,22-21-/t20-/m0/s1
InChIKeyKOKGBGBYTYUZIM-YLHZGMEQSA-N
XLogP3.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5R)-3-[4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 11589055
N-[[(5S)-3-[3-fluoro-4-[4-[2-(3-fluoropropylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143068609
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403901
N-[[3-[3-fluoro-4-[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274072
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[[(3S)-1-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 71157882
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(2H-triazol-4-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11385780
N-[[(5S)-3-[3-fluoro-4-[4-[2-(3-fluoropropylamino)-1-hydroxyethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58721912
N-[[(5R)-3-(4-butylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54256476
1-[2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methylamino]ethylsulfanyl]ethenyl (1Z)-N-aminomethanimidothioate
CID 88876035
N-[[2-oxo-3-[4-(3-oxoprop-1-enyl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54536616
O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90989375

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 88889242) is N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C=C/C(=C(F)\C=C(/C)N1C[C@H](CNC(C)=O)OC1=O)c1ccc(CNCCCF)cc1.
What is the InChIKey of N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KOKGBGBYTYUZIM-YLHZGMEQSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-4-21(19-8-6-18(7-9-19)13-26-11-5-10-24)22(25)12-16(2)28-15-20(31-23(28)30)14-27-17(3)29/h4,6-9,12,20,26H,1,5,10-11,13-15H2,2-3H3,(H,27,29)/b16-12+,22-21-/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 433.50 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 88889242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).