5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

C15H20F2N4O3 — CID 136565214

IUPAC5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CC(C(=O)N3CCOCC(F)(F)C3)CCC2=O)cn1
InChIInChI=1S/C15H20F2N4O3/c1-19-8-12(6-18-19)21-7-11(2-3-13(21)22)14(23)20-4-5-24-10-15(16,17)9-20/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyRHLIWMXNZKZLGW-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.66
Rot. Bonds2

About 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 136565214) has the molecular formula C15H20F2N4O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID136565214
Molecular FormulaC15H20F2N4O3
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CC(C(=O)N3CCOCC(F)(F)C3)CCC2=O)cn1
InChIInChI=1S/C15H20F2N4O3/c1-19-8-12(6-18-19)21-7-11(2-3-13(21)22)14(23)20-4-5-24-10-15(16,17)9-20/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyRHLIWMXNZKZLGW-UHFFFAOYSA-N
XLogP0.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-hydroxy-3-(hydroxymethyl)azetidine-1-carbonyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136565324
1-[1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 136563456
(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one
CID 129349181
1,3,3-trimethyl-4-[1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 136564463
5-[3-(cyclopropylmethyl)-4-oxoimidazolidine-1-carbonyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 167931670
2-(1-methylpyrazol-4-yl)-7-(oxane-4-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131660715
4-(1-methylpyrazol-4-yl)-8-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685265
8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685128
methyl (3R)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 125424343
N-ethyl-1-(1-methylpyrazol-4-yl)-6-oxo-N-pyridin-4-ylpiperidine-3-carboxamide
CID 138026197
2-(1-methylpyrazol-4-yl)-7-[(2S)-oxolane-2-carbonyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 133145210
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 166409944

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 136565214) is 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(N2CC(C(=O)N3CCOCC(F)(F)C3)CCC2=O)cn1.
What is the InChIKey of 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is RHLIWMXNZKZLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3/c1-19-8-12(6-18-19)21-7-11(2-3-13(21)22)14(23)20-4-5-24-10-15(16,17)9-20/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 342.35 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 136565214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).