N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C16H18FN3O3 — CID 57125117

IUPACN-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CN(C=O)C3)c(F)c2)NO1
InChIInChI=1S/C16H18FN3O3/c1-10(22)18-6-13-5-16(19-23-13)11-2-3-14(15(17)4-11)12-7-20(8-12)9-21/h2-5,9,12-13,19H,6-8H2,1H3,(H,18,22)
InChIKeyZKLGHGWSRQBZFG-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.76
Rot. Bonds5

About N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57125117) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57125117
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC NameN-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CN(C=O)C3)c(F)c2)NO1
InChIInChI=1S/C16H18FN3O3/c1-10(22)18-6-13-5-16(19-23-13)11-2-3-14(15(17)4-11)12-7-20(8-12)9-21/h2-5,9,12-13,19H,6-8H2,1H3,(H,18,22)
InChIKeyZKLGHGWSRQBZFG-UHFFFAOYSA-N
XLogP0.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56979352
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 56987105
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57002978
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57064173
N-[[3-[4-(3,6-dihydro-2H-pyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57075555
N-[[3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57076181
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57077665
N-[[3-(3,4-difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57079825
N-[[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57087823
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57091107
2-[3-[4-[5-(Acetamidomethyl)-2,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 57105668
N-[[3-(3,4,5-trifluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57124880

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57125117) is N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(C3CN(C=O)C3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is ZKLGHGWSRQBZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10(22)18-6-13-5-16(19-23-13)11-2-3-14(15(17)4-11)12-7-20(8-12)9-21/h2-5,9,12-13,19H,6-8H2,1H3,(H,18,22).
What are the key properties of N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 319.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57125117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).