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

C21H21F2NO3 — CID 170506947

IUPAC3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F
InChIInChI=1S/C21H21F2NO3/c1-13-10-15(9-5-8-14-6-3-2-4-7-14)27-20(26)18(13)19(25)24-11-16-17(12-24)21(16,22)23/h2-4,6-7,10,16-17H,5,8-9,11-12H2,1H3
InChIKeyCTWIMPQCUHHPBG-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.46
Rot. Bonds5

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

3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one (PubChem CID 170506947) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
PubChem CID170506947
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CC2C(C1)C2(F)F
InChIInChI=1S/C21H21F2NO3/c1-13-10-15(9-5-8-14-6-3-2-4-7-14)27-20(26)18(13)19(25)24-11-16-17(12-24)21(16,22)23/h2-4,6-7,10,16-17H,5,8-9,11-12H2,1H3
InChIKeyCTWIMPQCUHHPBG-UHFFFAOYSA-N
XLogP3.46
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.46
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-phenylpropyl)pyran-2-one?
The IUPAC name of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one (CID 170506947) is 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)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-phenylpropyl)pyran-2-one?
The canonical SMILES for 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one is Cc1cc(CCCc2ccccc2)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-phenylpropyl)pyran-2-one?
The InChIKey is CTWIMPQCUHHPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-13-10-15(9-5-8-14-6-3-2-4-7-14)27-20(26)18(13)19(25)24-11-16-17(12-24)21(16,22)23/h2-4,6-7,10,16-17H,5,8-9,11-12H2,1H3.
What are the key properties of 3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one has a molecular weight of 373.40 g/mol, XLogP of 3.46, 5 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-phenylpropyl)pyran-2-one is sourced from PubChem (CID 170506947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).