1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one

C14H24F2N2O3 — CID 124855511

IUPAC1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
SMILESCCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)CCOCC(F)F
InChIInChI=1S/C14H24F2N2O3/c1-2-17-5-3-11-12(9-17)21-8-6-18(11)14(19)4-7-20-10-13(15)16/h11-13H,2-10H2,1H3/t11-,12+/m1/s1
InChIKeyZDIYFXSVQWQYBN-NEPJUHHUSA-N
MW306.35 g/mol
LogP0.98
Rot. Bonds6

About 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one

1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 124855511) has the molecular formula C14H24F2N2O3 and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID124855511
Molecular FormulaC14H24F2N2O3
Molecular Weight306.35 g/mol
Exact Mass306.18
IUPAC Name1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
SMILESCCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)CCOCC(F)F
InChIInChI=1S/C14H24F2N2O3/c1-2-17-5-3-11-12(9-17)21-8-6-18(11)14(19)4-7-20-10-13(15)16/h11-13H,2-10H2,1H3/t11-,12+/m1/s1
InChIKeyZDIYFXSVQWQYBN-NEPJUHHUSA-N
XLogP0.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one (CID 124855511) is 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one is CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)CCOCC(F)F.
What is the InChIKey of 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is ZDIYFXSVQWQYBN-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24F2N2O3/c1-2-17-5-3-11-12(9-17)21-8-6-18(11)14(19)4-7-20-10-13(15)16/h11-13H,2-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one?
1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 306.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 124855511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).