3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C18H25N5O2 — CID 124950564

IUPAC3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1c(CCC(=O)N2CCOC[C@@H](Cc3ccncn3)C2)cnn1C
InChIInChI=1S/C18H25N5O2/c1-14-16(10-21-22(14)2)3-4-18(24)23-7-8-25-12-15(11-23)9-17-5-6-19-13-20-17/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyDCOLBTLXWONPJA-HNNXBMFYSA-N
MW343.43 g/mol
LogP1.17
Rot. Bonds5

About 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 124950564) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID124950564
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1c(CCC(=O)N2CCOC[C@@H](Cc3ccncn3)C2)cnn1C
InChIInChI=1S/C18H25N5O2/c1-14-16(10-21-22(14)2)3-4-18(24)23-7-8-25-12-15(11-23)9-17-5-6-19-13-20-17/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyDCOLBTLXWONPJA-HNNXBMFYSA-N
XLogP1.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
(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
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
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
2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 125003199
3-(1,5-dimethylpyrazol-4-yl)-1-[(2S)-2-(4-methylpyrimidin-2-yl)morpholin-4-yl]propan-1-one
CID 125009198
1-[3-(2,2-difluoroethyl)azetidin-1-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
CID 138000791
3-(1,5-dimethylpyrazol-4-yl)-1-[(3R)-3-(1H-pyrazol-5-yl)morpholin-4-yl]propan-1-one
CID 125001935

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 124950564) is 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is Cc1c(CCC(=O)N2CCOC[C@@H](Cc3ccncn3)C2)cnn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is DCOLBTLXWONPJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14-16(10-21-22(14)2)3-4-18(24)23-7-8-25-12-15(11-23)9-17-5-6-19-13-20-17/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 124950564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).