3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C18H24N4O3 — CID 124971419

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C18H24N4O3/c1-13-17(14(2)25-21-13)3-4-18(23)22-7-8-24-11-15(10-22)9-16-5-6-19-12-20-16/h5-6,12,15H,3-4,7-11H2,1-2H3/t15-/m1/s1
InChIKeyJWFZRSYOHXFGAO-OAHLLOKOSA-N
MW344.42 g/mol
LogP1.73
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 124971419) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID124971419
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C18H24N4O3/c1-13-17(14(2)25-21-13)3-4-18(23)22-7-8-24-11-15(10-22)9-16-5-6-19-12-20-16/h5-6,12,15H,3-4,7-11H2,1-2H3/t15-/m1/s1
InChIKeyJWFZRSYOHXFGAO-OAHLLOKOSA-N
XLogP1.73
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 125013242
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
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-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000213
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 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) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCOC[C@H](Cc2ccncn2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is JWFZRSYOHXFGAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-17(14(2)25-21-13)3-4-18(23)22-7-8-24-11-15(10-22)9-16-5-6-19-12-20-16/h5-6,12,15H,3-4,7-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 344.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 124971419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).