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

C16H22FN3O2 — CID 124798531

IUPAC2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C16H22FN3O2/c1-18-16(21)11-20-5-6-22-15-10-19(9-14(15)20)8-12-3-2-4-13(17)7-12/h2-4,7,14-15H,5-6,8-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
InChIKeyAFOLZZRKMVJHBE-LSDHHAIUSA-N
MW307.37 g/mol
LogP0.46
Rot. Bonds4

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

2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (PubChem CID 124798531) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
PubChem CID124798531
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C16H22FN3O2/c1-18-16(21)11-20-5-6-22-15-10-19(9-14(15)20)8-12-3-2-4-13(17)7-12/h2-4,7,14-15H,5-6,8-11H2,1H3,(H,18,21)/t14-,15+/m0/s1
InChIKeyAFOLZZRKMVJHBE-LSDHHAIUSA-N
XLogP0.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide
CID 169414045
[4-[(3-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800439
2-[(4aS,7aR)-6-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 124802555
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
2-(chloromethyl)-4-[(3-fluorophenyl)methyl]morpholine
CID 81213684
(4aR,8aS)-N-[3-(3-fluorophenyl)propyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 124726323
1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea
CID 86859369
N-[4-[(4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclohexyl]-2-(3-fluorophenyl)acetamide;formic acid
CID 171712372
[(4aS,7aR)-6-[(4-chloro-3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124916197
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (CID 124798531) is 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is CNC(=O)CN1CCO[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The InChIKey is AFOLZZRKMVJHBE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-18-16(21)11-20-5-6-22-15-10-19(9-14(15)20)8-12-3-2-4-13(17)7-12/h2-4,7,14-15H,5-6,8-11H2,1H3,(H,18,21)/t14-,15+/m0/s1.
What are the key properties of 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide has a molecular weight of 307.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aR)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 124798531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).