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

C17H21F2NO3 — CID 170508556

IUPAC3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F
InChIInChI=1S/C17H21F2NO3/c1-9(2)4-5-11-6-10(3)14(16(22)23-11)15(21)20-7-12-13(8-20)17(12,18)19/h6,9,12-13H,4-5,7-8H2,1-3H3
InChIKeyNSLJSKJWROQTQD-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.87
Rot. Bonds4

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

3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one (PubChem CID 170508556) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one
PubChem CID170508556
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F
InChIInChI=1S/C17H21F2NO3/c1-9(2)4-5-11-6-10(3)14(16(22)23-11)15(21)20-7-12-13(8-20)17(12,18)19/h6,9,12-13H,4-5,7-8H2,1-3H3
InChIKeyNSLJSKJWROQTQD-UHFFFAOYSA-N
XLogP2.87
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(3-methylbutyl)pyran-2-one?
The IUPAC name of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one (CID 170508556) is 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one is Cc1cc(CCC(C)C)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-(3-methylbutyl)pyran-2-one?
The InChIKey is NSLJSKJWROQTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-9(2)4-5-11-6-10(3)14(16(22)23-11)15(21)20-7-12-13(8-20)17(12,18)19/h6,9,12-13H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one?
3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-methylbutyl)pyran-2-one has a molecular weight of 325.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 170508556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).