acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

C24H28FN3O3 — CID 142997068

IUPACacetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESC#CC(C)NCc1ccc(-c2ccc(N3CC(CNC)OC3=O)cc2F)cc1.CC=O
InChIInChI=1S/C22H24FN3O2.C2H4O/c1-4-15(2)25-12-16-5-7-17(8-6-16)20-10-9-18(11-21(20)23)26-14-19(13-24-3)28-22(26)27;1-2-3/h1,5-11,15,19,24-25H,12-14H2,2-3H3;2H,1H3
InChIKeyVFPPQFPFKXFAGW-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.35
Rot. Bonds7

About acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (PubChem CID 142997068) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameacetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
PubChem CID142997068
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Nameacetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESC#CC(C)NCc1ccc(-c2ccc(N3CC(CNC)OC3=O)cc2F)cc1.CC=O
InChIInChI=1S/C22H24FN3O2.C2H4O/c1-4-15(2)25-12-16-5-7-17(8-6-16)20-10-9-18(11-21(20)23)26-14-19(13-24-3)28-22(26)27;1-2-3/h1,5-11,15,19,24-25H,12-14H2,2-3H3;2H,1H3
InChIKeyVFPPQFPFKXFAGW-UHFFFAOYSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[[[(1R)-1-(2H-triazol-4-yl)ethyl]amino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66885183
N-[[(5S)-3-[3-fluoro-4-[4-[[(3-fluoro-4-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403908
N-[[3-[4-[4-[(2,3-dihydro-1,3-oxazol-5-ylmethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91320356
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
acetaldehyde;3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;ethanol
CID 142224197
N-[[3-[3-fluoro-4-[4-(methanesulfonamidomethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71294897
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-aminobutanamide
CID 11189943
(2R)-N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-2-(2,2-dimethyl-4-oxo-1,3-oxazetidin-3-yl)propanamide
CID 142997022
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-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
N-[[(5S)-3-[3-fluoro-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403888
N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274293

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (CID 142997068) is acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is C#CC(C)NCc1ccc(-c2ccc(N3CC(CNC)OC3=O)cc2F)cc1.CC=O.
What is the InChIKey of acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The InChIKey is VFPPQFPFKXFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.C2H4O/c1-4-15(2)25-12-16-5-7-17(8-6-16)20-10-9-18(11-21(20)23)26-14-19(13-24-3)28-22(26)27;1-2-3/h1,5-11,15,19,24-25H,12-14H2,2-3H3;2H,1H3.
What are the key properties of acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one has a molecular weight of 425.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;3-[4-[4-[(but-3-yn-2-ylamino)methyl]phenyl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 142997068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).