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

C13H20F2N2O2 — CID 155869715

IUPAC[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCN1CCO[C@H]2CCN(C(=O)C3CC(F)(F)C3)C[C@@H]21
InChIInChI=1S/C13H20F2N2O2/c1-16-4-5-19-11-2-3-17(8-10(11)16)12(18)9-6-13(14,15)7-9/h9-11H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyLBXORTDOXRYJRQ-QWRGUYRKSA-N
MW274.31 g/mol
LogP0.96
Rot. Bonds1

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

[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 155869715) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 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]-(3,3-difluorocyclobutyl)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]-(3,3-difluorocyclobutyl)methanone
PubChem CID155869715
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Name[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCN1CCO[C@H]2CCN(C(=O)C3CC(F)(F)C3)C[C@@H]21
InChIInChI=1S/C13H20F2N2O2/c1-16-4-5-19-11-2-3-17(8-10(11)16)12(18)9-6-13(14,15)7-9/h9-11H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyLBXORTDOXRYJRQ-QWRGUYRKSA-N
XLogP0.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.96
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]-(3,3-difluorocyclobutyl)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]-(3,3-difluorocyclobutyl)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]-(3,3-difluorocyclobutyl)methanone (CID 155869715) is [(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)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]-(3,3-difluorocyclobutyl)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]-(3,3-difluorocyclobutyl)methanone is CN1CCO[C@H]2CCN(C(=O)C3CC(F)(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]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is LBXORTDOXRYJRQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20F2N2O2/c1-16-4-5-19-11-2-3-17(8-10(11)16)12(18)9-6-13(14,15)7-9/h9-11H,2-8H2,1H3/t10-,11-/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]-(3,3-difluorocyclobutyl)methanone?
[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 274.31 g/mol, XLogP of 0.96, 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]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 155869715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).