N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

C20H26F2N2O3 — CID 59757758

IUPACN-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)NC(C)=O)[C@@H]2C1
InChIInChI=1S/C20H26F2N2O3/c1-3-4-13-5-6-24-18(10-13)19(27-20(24)26)17(23-12(2)25)9-14-7-15(21)11-16(22)8-14/h7-8,11,13,17-19H,3-6,9-10H2,1-2H3,(H,23,25)/t13?,17-,18-,19-/m0/s1
InChIKeyHERFQBNRBMVEIM-WRCSZKBWSA-N
MW380.44 g/mol
LogP3.41
Rot. Bonds6

About N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 59757758) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID59757758
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC NameN-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)NC(C)=O)[C@@H]2C1
InChIInChI=1S/C20H26F2N2O3/c1-3-4-13-5-6-24-18(10-13)19(27-20(24)26)17(23-12(2)25)9-14-7-15(21)11-16(22)8-14/h7-8,11,13,17-19H,3-6,9-10H2,1-2H3,(H,23,25)/t13?,17-,18-,19-/m0/s1
InChIKeyHERFQBNRBMVEIM-WRCSZKBWSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 59757758) is N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide is CCCC1CCN2C(=O)O[C@@H]([C@H](Cc3cc(F)cc(F)c3)NC(C)=O)[C@@H]2C1.
What is the InChIKey of N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is HERFQBNRBMVEIM-WRCSZKBWSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c1-3-4-13-5-6-24-18(10-13)19(27-20(24)26)17(23-12(2)25)9-14-7-15(21)11-16(22)8-14/h7-8,11,13,17-19H,3-6,9-10H2,1-2H3,(H,23,25)/t13?,17-,18-,19-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 380.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,8aS)-3-oxo-7-propyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 59757758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).