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

C15H18F2N2O2 — CID 69297854

IUPAC1-[1-amino-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESNC(Cc1cc(F)cc(F)c1)C1OC(=O)N2CCCCC12
InChIInChI=1S/C15H18F2N2O2/c16-10-5-9(6-11(17)8-10)7-12(18)14-13-3-1-2-4-19(13)15(20)21-14/h5-6,8,12-14H,1-4,7,18H2
InChIKeyWGPGWEMLGWUSDN-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.21
Rot. Bonds3

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

1-[1-amino-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 69297854) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-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]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID69297854
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[1-amino-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESNC(Cc1cc(F)cc(F)c1)C1OC(=O)N2CCCCC12
InChIInChI=1S/C15H18F2N2O2/c16-10-5-9(6-11(17)8-10)7-12(18)14-13-3-1-2-4-19(13)15(20)21-14/h5-6,8,12-14H,1-4,7,18H2
InChIKeyWGPGWEMLGWUSDN-UHFFFAOYSA-N
XLogP2.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-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]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 69297854) is 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-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]-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]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is NC(Cc1cc(F)cc(F)c1)C1OC(=O)N2CCCCC12.
What is the InChIKey of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is WGPGWEMLGWUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c16-10-5-9(6-11(17)8-10)7-12(18)14-13-3-1-2-4-19(13)15(20)21-14/h5-6,8,12-14H,1-4,7,18H2.
What are the key properties of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
1-[1-amino-2-(3,5-difluorophenyl)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 296.32 g/mol, XLogP of 2.21, 3 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]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 69297854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).