3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C19H23N3O3 — CID 124950436

IUPAC3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCOC[C@@H](Cc2ccncn2)C1
InChIInChI=1S/C19H23N3O3/c23-19(7-10-25-18-4-2-1-3-5-18)22-9-11-24-14-16(13-22)12-17-6-8-20-15-21-17/h1-6,8,15-16H,7,9-14H2/t16-/m0/s1
InChIKeyDBUKWXIDXDVJRI-INIZCTEOSA-N
MW341.41 g/mol
LogP1.96
Rot. Bonds6

About 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 124950436) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID124950436
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCOC[C@@H](Cc2ccncn2)C1
InChIInChI=1S/C19H23N3O3/c23-19(7-10-25-18-4-2-1-3-5-18)22-9-11-24-14-16(13-22)12-17-6-8-20-15-21-17/h1-6,8,15-16H,7,9-14H2/t16-/m0/s1
InChIKeyDBUKWXIDXDVJRI-INIZCTEOSA-N
XLogP1.96
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
CID 124974870
2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 125003199
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
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
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
3-phenoxy-1-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]propan-1-one
CID 124947678

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 124950436) is 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is O=C(CCOc1ccccc1)N1CCOC[C@@H](Cc2ccncn2)C1.
What is the InChIKey of 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is DBUKWXIDXDVJRI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-19(7-10-25-18-4-2-1-3-5-18)22-9-11-24-14-16(13-22)12-17-6-8-20-15-21-17/h1-6,8,15-16H,7,9-14H2/t16-/m0/s1.
What are the key properties of 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 124950436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).