4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one

C16H16FN3O4 — CID 56747442

IUPAC4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2coc(COc3cccc(F)c3)n2)CCCN1
InChIInChI=1S/C16H16FN3O4/c17-11-3-1-4-12(7-11)23-10-15-19-13(9-24-15)16(22)20-6-2-5-18-14(21)8-20/h1,3-4,7,9H,2,5-6,8,10H2,(H,18,21)
InChIKeyHTXFMKHMEYVNRQ-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.35
Rot. Bonds4

About 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one

4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one (PubChem CID 56747442) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
PubChem CID56747442
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2coc(COc3cccc(F)c3)n2)CCCN1
InChIInChI=1S/C16H16FN3O4/c17-11-3-1-4-12(7-11)23-10-15-19-13(9-24-15)16(22)20-6-2-5-18-14(21)8-20/h1,3-4,7,9H,2,5-6,8,10H2,(H,18,21)
InChIKeyHTXFMKHMEYVNRQ-UHFFFAOYSA-N
XLogP1.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 95214399
1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 56707588
[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56745012
[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 95206569
2-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 56746568
N-ethyl-N-[(3R)-1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 95205357
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(2R)-2-thiophen-2-ylazetidin-1-yl]methanone
CID 95189942
azocan-1-yl-[2-(quinolin-6-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 25282286
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
N,N-diethyl-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 26403838
2-[(3-fluorophenoxy)methyl]-N-[[(2S)-1-methylpiperidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 26411631
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 42508957

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one (CID 56747442) is 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2coc(COc3cccc(F)c3)n2)CCCN1.
What is the InChIKey of 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one?
The InChIKey is HTXFMKHMEYVNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c17-11-3-1-4-12(7-11)23-10-15-19-13(9-24-15)16(22)20-6-2-5-18-14(21)8-20/h1,3-4,7,9H,2,5-6,8,10H2,(H,18,21).
What are the key properties of 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one?
4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one has a molecular weight of 333.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 56747442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).