1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone

C17H26N4O3 — CID 99960873

IUPAC1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCO[C@@H](Cn3cccn3)C2)CC1
InChIInChI=1S/C17H26N4O3/c1-14(22)19-9-4-15(5-10-19)17(23)20-7-3-11-24-16(12-20)13-21-8-2-6-18-21/h2,6,8,15-16H,3-5,7,9-13H2,1H3/t16-/m1/s1
InChIKeyCTHVGELTXRMTRC-MRXNPFEDSA-N
MW334.42 g/mol
LogP0.76
Rot. Bonds3

About 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone

1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone (PubChem CID 99960873) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone
PubChem CID99960873
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCCO[C@@H](Cn3cccn3)C2)CC1
InChIInChI=1S/C17H26N4O3/c1-14(22)19-9-4-15(5-10-19)17(23)20-7-3-11-24-16(12-20)13-21-8-2-6-18-21/h2,6,8,15-16H,3-5,7,9-13H2,1H3/t16-/m1/s1
InChIKeyCTHVGELTXRMTRC-MRXNPFEDSA-N
XLogP0.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide
CID 45238412
1-[4-(Diethylaminomethyl)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 53519876
1-(4-Methoxypiperidin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71943645
9-(2-Methoxyethyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392238
9-(2-Cyclopropylacetyl)-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471445
N-ethyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
CID 24819250
ethyl 4-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)-4-oxobutanoate
CID 52906692
2-(2,6-Dimethylmorpholin-4-yl)-3-methyl-1-(3-pyrazol-1-ylpiperidin-1-yl)butan-1-one
CID 53552119
(3S)-3-ethyl-4-[4-(1H-pyrazol-1-yl)butanoyl]morpholine
CID 70756061
1-[4-[2-(2,6-Dimethylmorpholin-4-yl)ethoxy]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 75399608
2-(3-methoxypropyl)-8-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97204853
tert-butyl 4-(2-((2-(2-(1H-pyrazol-1-yl)ethoxy)ethyl)amino)-2-oxoethyl)piperidine-1-carboxylate
CID 122246757

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone (CID 99960873) is 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCCO[C@@H](Cn3cccn3)C2)CC1.
What is the InChIKey of 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is CTHVGELTXRMTRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-14(22)19-9-4-15(5-10-19)17(23)20-7-3-11-24-16(12-20)13-21-8-2-6-18-21/h2,6,8,15-16H,3-5,7,9-13H2,1H3/t16-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99960873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).