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

C16H20F2N2O2 — CID 59757757

IUPAC(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCN[C@@H](Cc1cc(F)cc(F)c1)[C@@H]1OC(=O)N2CCCC[C@@H]12
InChIInChI=1S/C16H20F2N2O2/c1-19-13(8-10-6-11(17)9-12(18)7-10)15-14-4-2-3-5-20(14)16(21)22-15/h6-7,9,13-15,19H,2-5,8H2,1H3/t13-,14-,15-/m0/s1
InChIKeyNLSCIKUIIUTQIT-KKUMJFAQSA-N
MW310.34 g/mol
LogP2.47
Rot. Bonds4

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

(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 59757757) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID59757757
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCN[C@@H](Cc1cc(F)cc(F)c1)[C@@H]1OC(=O)N2CCCC[C@@H]12
InChIInChI=1S/C16H20F2N2O2/c1-19-13(8-10-6-11(17)9-12(18)7-10)15-14-4-2-3-5-20(14)16(21)22-15/h6-7,9,13-15,19H,2-5,8H2,1H3/t13-,14-,15-/m0/s1
InChIKeyNLSCIKUIIUTQIT-KKUMJFAQSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-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 (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 59757757) is (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CN[C@@H](Cc1cc(F)cc(F)c1)[C@@H]1OC(=O)N2CCCC[C@@H]12.
What is the InChIKey of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is NLSCIKUIIUTQIT-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-19-13(8-10-6-11(17)9-12(18)7-10)15-14-4-2-3-5-20(14)16(21)22-15/h6-7,9,13-15,19H,2-5,8H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 310.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-[(1S)-2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 59757757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).