1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one

C16H24N4O3 — CID 97268610

IUPAC1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
SMILESO=C1CCCCN1CC(=O)N1CCCO[C@H](Cn2cccn2)C1
InChIInChI=1S/C16H24N4O3/c21-15-5-1-2-7-19(15)13-16(22)18-8-4-10-23-14(11-18)12-20-9-3-6-17-20/h3,6,9,14H,1-2,4-5,7-8,10-13H2/t14-/m0/s1
InChIKeyATMKIKGFPMHAAR-AWEZNQCLSA-N
MW320.39 g/mol
LogP0.51
Rot. Bonds4

About 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one

1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one (PubChem CID 97268610) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
PubChem CID97268610
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
SMILESO=C1CCCCN1CC(=O)N1CCCO[C@H](Cn2cccn2)C1
InChIInChI=1S/C16H24N4O3/c21-15-5-1-2-7-19(15)13-16(22)18-8-4-10-23-14(11-18)12-20-9-3-6-17-20/h3,6,9,14H,1-2,4-5,7-8,10-13H2/t14-/m0/s1
InChIKeyATMKIKGFPMHAAR-AWEZNQCLSA-N
XLogP0.51
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 86285054
2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 126436592
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
1-[2-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 45215299
1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one
CID 9463067
4-[[[2-(pyrazol-1-ylmethyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122021186
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
1-[(2S)-2-benzylmorpholin-4-yl]-2-pyrazol-1-ylethanone
CID 42508590
(2R)-2-amino-1-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-1-one
CID 119880996
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one (CID 97268610) is 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one is O=C1CCCCN1CC(=O)N1CCCO[C@H](Cn2cccn2)C1.
What is the InChIKey of 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one?
The InChIKey is ATMKIKGFPMHAAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O3/c21-15-5-1-2-7-19(15)13-16(22)18-8-4-10-23-14(11-18)12-20-9-3-6-17-20/h3,6,9,14H,1-2,4-5,7-8,10-13H2/t14-/m0/s1.
What are the key properties of 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one?
1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one has a molecular weight of 320.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 97268610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).