[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone

C14H22F2N2O2 — CID 126817703

IUPAC[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@@H]21
InChIInChI=1S/C14H22F2N2O2/c1-17-6-7-20-12-9-18(8-11(12)17)13(19)10-2-4-14(15,16)5-3-10/h10-12H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyWECKDFWACSKWDL-NWDGAFQWSA-N
MW288.34 g/mol
LogP1.35
Rot. Bonds1

About [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 126817703) has the molecular formula C14H22F2N2O2 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID126817703
Molecular FormulaC14H22F2N2O2
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@@H]21
InChIInChI=1S/C14H22F2N2O2/c1-17-6-7-20-12-9-18(8-11(12)17)13(19)10-2-4-14(15,16)5-3-10/h10-12H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyWECKDFWACSKWDL-NWDGAFQWSA-N
XLogP1.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone?
The IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone (CID 126817703) is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone.
What is the SMILES notation for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone?
The canonical SMILES for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone is CN1CCO[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is WECKDFWACSKWDL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22F2N2O2/c1-17-6-7-20-12-9-18(8-11(12)17)13(19)10-2-4-14(15,16)5-3-10/h10-12H,2-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone?
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 288.34 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 126817703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).