2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C18H20FN3O3 — CID 125003199

IUPAC2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C18H20FN3O3/c19-15-1-3-17(4-2-15)25-12-18(23)22-7-8-24-11-14(10-22)9-16-5-6-20-13-21-16/h1-6,13-14H,7-12H2/t14-/m1/s1
InChIKeySPYGUCTXULKJOP-CQSZACIVSA-N
MW345.37 g/mol
LogP1.71
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 125003199) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID125003199
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C18H20FN3O3/c19-15-1-3-17(4-2-15)25-12-18(23)22-7-8-24-11-14(10-22)9-16-5-6-20-13-21-16/h1-6,13-14H,7-12H2/t14-/m1/s1
InChIKeySPYGUCTXULKJOP-CQSZACIVSA-N
XLogP1.71
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
(6-fluoro-1H-indol-2-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124941979
2-(3-methoxyphenyl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990339
2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990338
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124971419
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124951124
2-(4-fluorophenoxy)-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 124995942
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 125003199) is 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCOC[C@H](Cc2ccncn2)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is SPYGUCTXULKJOP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-15-1-3-17(4-2-15)25-12-18(23)22-7-8-24-11-14(10-22)9-16-5-6-20-13-21-16/h1-6,13-14H,7-12H2/t14-/m1/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 345.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 125003199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).