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

C13H21FN2O2 — CID 155869839

IUPAC[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone
SMILESCN1CCO[C@H]2CCN(C(=O)C3CC(F)C3)C[C@@H]21
InChIInChI=1S/C13H21FN2O2/c1-15-4-5-18-12-2-3-16(8-11(12)15)13(17)9-6-10(14)7-9/h9-12H,2-8H2,1H3/t9?,10?,11-,12-/m0/s1
InChIKeyBNIFDJBKJYLTKD-QQFIATSDSA-N
MW256.32 g/mol
LogP0.67
Rot. Bonds1

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

[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone (PubChem CID 155869839) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone
PubChem CID155869839
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone
SMILESCN1CCO[C@H]2CCN(C(=O)C3CC(F)C3)C[C@@H]21
InChIInChI=1S/C13H21FN2O2/c1-15-4-5-18-12-2-3-16(8-11(12)15)13(17)9-6-10(14)7-9/h9-12H,2-8H2,1H3/t9?,10?,11-,12-/m0/s1
InChIKeyBNIFDJBKJYLTKD-QQFIATSDSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone?
The IUPAC name of [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone (CID 155869839) is [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone?
The canonical SMILES for [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone is CN1CCO[C@H]2CCN(C(=O)C3CC(F)C3)C[C@@H]21.
What is the InChIKey of [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone?
The InChIKey is BNIFDJBKJYLTKD-QQFIATSDSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-15-4-5-18-12-2-3-16(8-11(12)15)13(17)9-6-10(14)7-9/h9-12H,2-8H2,1H3/t9?,10?,11-,12-/m0/s1.
What are the key properties of [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone?
[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone has a molecular weight of 256.32 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorocyclobutyl)methanone is sourced from PubChem (CID 155869839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).