3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one

C17H20F2N2O3 — CID 170505244

IUPAC3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F
InChIInChI=1S/C17H20F2N2O3/c1-9-5-13(10-3-2-4-20-6-10)24-16(23)14(9)15(22)21-7-11-12(8-21)17(11,18)19/h5,10-12,20H,2-4,6-8H2,1H3
InChIKeyHIYPPQAYMJYRFW-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.75
Rot. Bonds2

About 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one

3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one (PubChem CID 170505244) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one.

Molecular Properties

Compound Name3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one
PubChem CID170505244
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F
InChIInChI=1S/C17H20F2N2O3/c1-9-5-13(10-3-2-4-20-6-10)24-16(23)14(9)15(22)21-7-11-12(8-21)17(11,18)19/h5,10-12,20H,2-4,6-8H2,1H3
InChIKeyHIYPPQAYMJYRFW-UHFFFAOYSA-N
XLogP1.75
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one with MolForge

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Related Compounds

methyl (1S,5R)-3-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 170511437
4-methyl-3-(1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-6-piperidin-3-ylpyran-2-one
CID 170503401
4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-piperidin-3-ylpyran-2-one
CID 170510204
4-methyl-9-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 170507431
4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride
CID 171712671
methyl 2-[4-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-2-oxopiperazin-1-yl]acetate;hydrochloride
CID 171707509
N-[2-(diethylamino)ethyl]-N-ethyl-4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 170511246
4-methyl-6-piperidin-3-yl-3-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyran-2-one
CID 170504274
N-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 171387824
methyl 5-(4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydrochloride
CID 171711026
6-cyclobutyl-4-methyl-3-(3-phenylpiperazine-1-carbonyl)pyran-2-one
CID 170511586
N-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 170506338

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one?
The IUPAC name of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one (CID 170505244) is 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one.
What is the SMILES notation for 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one?
The canonical SMILES for 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one is Cc1cc(C2CCCNC2)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F.
What is the InChIKey of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one?
The InChIKey is HIYPPQAYMJYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-9-5-13(10-3-2-4-20-6-10)24-16(23)14(9)15(22)21-7-11-12(8-21)17(11,18)19/h5,10-12,20H,2-4,6-8H2,1H3.
What are the key properties of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one?
3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one has a molecular weight of 338.35 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-piperidin-3-ylpyran-2-one is sourced from PubChem (CID 170505244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).