N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C16H16FN3O2 — CID 11055722

IUPACN-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1
InChIInChI=1S/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyKRCIDRUSROEVCS-CYBMUJFWSA-N
MW301.32 g/mol
LogP2.25
Rot. Bonds4

About N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 11055722) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID11055722
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC NameN-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1
InChIInChI=1S/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyKRCIDRUSROEVCS-CYBMUJFWSA-N
XLogP2.25
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 11055722) is N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1.
What is the InChIKey of N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is KRCIDRUSROEVCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h2-8,13H,9-10H2,1H3,(H,18,21)/t13-/m1/s1.
What are the key properties of N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 301.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 11055722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).