(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C17H23F2N3O3 — CID 155878872

IUPAC(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCOCCCN1CCO[C@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]21
InChIInChI=1S/C17H23F2N3O3/c1-24-7-2-5-21-6-8-25-16-11-22(10-15(16)21)17(23)20-12-3-4-13(18)14(19)9-12/h3-4,9,15-16H,2,5-8,10-11H2,1H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyOYMYRJGXNLZXKD-HOTGVXAUSA-N
MW355.39 g/mol
LogP1.92
Rot. Bonds5

About (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 155878872) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID155878872
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCOCCCN1CCO[C@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]21
InChIInChI=1S/C17H23F2N3O3/c1-24-7-2-5-21-6-8-25-16-11-22(10-15(16)21)17(23)20-12-3-4-13(18)14(19)9-12/h3-4,9,15-16H,2,5-8,10-11H2,1H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyOYMYRJGXNLZXKD-HOTGVXAUSA-N
XLogP1.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aS,7aS)-N-(3,4-difluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878300
(4aS,7aS)-N-(3,4-difluorophenyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878310
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
(3aR,8aS)-N-(3,4-difluorophenyl)-6-(2-methylpropyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 155877141
(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 129344839
2-N-(3,4-difluorophenyl)-1-N-(2-methoxyethyl)-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide
CID 155879463
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 98896974
N-(3-fluoro-4-methylphenyl)-2-phenylmorpholine-4-carboxamide
CID 86987031
N-(3-chloro-4-methylphenyl)-2-[2-(2-methoxyethyl)tetrazol-5-yl]morpholine-4-carboxamide
CID 155496538
N-(4-acetamidophenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105247

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 155878872) is (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is COCCCN1CCO[C@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is OYMYRJGXNLZXKD-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-24-7-2-5-21-6-8-25-16-11-22(10-15(16)21)17(23)20-12-3-4-13(18)14(19)9-12/h3-4,9,15-16H,2,5-8,10-11H2,1H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 155878872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).