[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone

C13H21FN2O2 — CID 131687066

IUPAC[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESCN1CCOC2CCN(C(=O)C3(F)CCC3)C[C@@H]21
InChIInChI=1S/C13H21FN2O2/c1-15-7-8-18-11-3-6-16(9-10(11)15)12(17)13(14)4-2-5-13/h10-11H,2-9H2,1H3/t10-,11?/m0/s1
InChIKeyIVJPUEQQTGLWHP-VUWPPUDQSA-N
MW256.32 g/mol
LogP0.81
Rot. Bonds1

About [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone

[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131687066) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
PubChem CID131687066
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESCN1CCOC2CCN(C(=O)C3(F)CCC3)C[C@@H]21
InChIInChI=1S/C13H21FN2O2/c1-15-7-8-18-11-3-6-16(9-10(11)15)12(17)13(14)4-2-5-13/h10-11H,2-9H2,1H3/t10-,11?/m0/s1
InChIKeyIVJPUEQQTGLWHP-VUWPPUDQSA-N
XLogP0.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The IUPAC name of [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (CID 131687066) is [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone.
What is the SMILES notation for [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The canonical SMILES for [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone is CN1CCOC2CCN(C(=O)C3(F)CCC3)C[C@@H]21.
What is the InChIKey of [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The InChIKey is IVJPUEQQTGLWHP-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-15-7-8-18-11-3-6-16(9-10(11)15)12(17)13(14)4-2-5-13/h10-11H,2-9H2,1H3/t10-,11?/m0/s1.
What are the key properties of [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 256.32 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone is sourced from PubChem (CID 131687066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).