1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C18H24F2N2O2 — CID 69297793

IUPAC1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCC1CCN2C(=O)OC(C(N)Cc3cc(F)cc(F)c3)C2C1
InChIInChI=1S/C18H24F2N2O2/c1-2-3-11-4-5-22-16(9-11)17(24-18(22)23)15(21)8-12-6-13(19)10-14(20)7-12/h6-7,10-11,15-17H,2-5,8-9,21H2,1H3
InChIKeyJTNYGWZJBXCVTJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.23
Rot. Bonds5

About 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 69297793) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID69297793
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCCCC1CCN2C(=O)OC(C(N)Cc3cc(F)cc(F)c3)C2C1
InChIInChI=1S/C18H24F2N2O2/c1-2-3-11-4-5-22-16(9-11)17(24-18(22)23)15(21)8-12-6-13(19)10-14(20)7-12/h6-7,10-11,15-17H,2-5,8-9,21H2,1H3
InChIKeyJTNYGWZJBXCVTJ-UHFFFAOYSA-N
XLogP3.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 69297793) is 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CCCC1CCN2C(=O)OC(C(N)Cc3cc(F)cc(F)c3)C2C1.
What is the InChIKey of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is JTNYGWZJBXCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-2-3-11-4-5-22-16(9-11)17(24-18(22)23)15(21)8-12-6-13(19)10-14(20)7-12/h6-7,10-11,15-17H,2-5,8-9,21H2,1H3.
What are the key properties of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 338.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 69297793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).