(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one

C12H18F2N2O3 — CID 129349181

IUPAC(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one
SMILESCN1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)CC1=O
InChIInChI=1S/C12H18F2N2O3/c1-15-3-2-9(6-10(15)17)11(18)16-4-5-19-8-12(13,14)7-16/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyDKOZPHWRSKSWRZ-SECBINFHSA-N
MW276.28 g/mol
LogP0.35
Rot. Bonds1

About (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one

(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one (PubChem CID 129349181) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one
PubChem CID129349181
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one
SMILESCN1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)CC1=O
InChIInChI=1S/C12H18F2N2O3/c1-15-3-2-9(6-10(15)17)11(18)16-4-5-19-8-12(13,14)7-16/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyDKOZPHWRSKSWRZ-SECBINFHSA-N
XLogP0.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136565214
(4R)-4-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one
CID 97026341
(4S)-4-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one
CID 129490529
6,6-difluoro-N-methyl-1,4-oxazepane-4-carboxamide
CID 131159734
8-(3,3-difluorocyclobutanecarbonyl)-4-ethyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685023
1-(1-methyl-2-oxopiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 119136731
4-methyl-8-(3-methylcyclobutanecarbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131690779
4-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1-methylpiperidin-2-one
CID 154842383
4-[4-(2,6-difluorophenyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 136549408
1-methyl-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-2-one
CID 136578688
(4R)-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 95143555
(4R)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 94525523

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one?
The IUPAC name of (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one (CID 129349181) is (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one.
What is the SMILES notation for (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one?
The canonical SMILES for (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one is CN1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)CC1=O.
What is the InChIKey of (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one?
The InChIKey is DKOZPHWRSKSWRZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-15-3-2-9(6-10(15)17)11(18)16-4-5-19-8-12(13,14)7-16/h9H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one?
(4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one has a molecular weight of 276.28 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-methylpiperidin-2-one is sourced from PubChem (CID 129349181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).