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

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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).