N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide

C12H15FN4O3 — CID 90192898

IUPACN-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide
SMILESCCC(=O)NOCc1c(F)cccc1-n1[nH]n(C)c1=O
InChIInChI=1S/C12H15FN4O3/c1-3-11(18)14-20-7-8-9(13)5-4-6-10(8)17-12(19)16(2)15-17/h4-6,15H,3,7H2,1-2H3,(H,14,18)
InChIKeyUVNPEVZUQMNEKU-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.60
Rot. Bonds5

About N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide

N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide (PubChem CID 90192898) has the molecular formula C12H15FN4O3 and a molecular weight of 282.28 g/mol. Its IUPAC name is N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide.

Molecular Properties

Compound NameN-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide
PubChem CID90192898
Molecular FormulaC12H15FN4O3
Molecular Weight282.28 g/mol
Exact Mass282.11
IUPAC NameN-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide
SMILESCCC(=O)NOCc1c(F)cccc1-n1[nH]n(C)c1=O
InChIInChI=1S/C12H15FN4O3/c1-3-11(18)14-20-7-8-9(13)5-4-6-10(8)17-12(19)16(2)15-17/h4-6,15H,3,7H2,1-2H3,(H,14,18)
InChIKeyUVNPEVZUQMNEKU-UHFFFAOYSA-N
XLogP0.60
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide?
The IUPAC name of N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide (CID 90192898) is N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide.
What is the SMILES notation for N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide?
The canonical SMILES for N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide is CCC(=O)NOCc1c(F)cccc1-n1[nH]n(C)c1=O.
What is the InChIKey of N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide?
The InChIKey is UVNPEVZUQMNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-3-11(18)14-20-7-8-9(13)5-4-6-10(8)17-12(19)16(2)15-17/h4-6,15H,3,7H2,1-2H3,(H,14,18).
What are the key properties of N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide?
N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide has a molecular weight of 282.28 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-(3-methyl-4-oxotriazetidin-1-yl)phenyl]methoxy]propanamide is sourced from PubChem (CID 90192898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).