(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C16H20FN3O3 — CID 56775288

IUPAC(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C16H20FN3O3/c1-2-18-16(22)19-8-13-14(9-19)23-10-15(21)20(13)7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyRWRVWCCBHZOEOF-KGLIPLIRSA-N
MW321.35 g/mol
LogP0.97
Rot. Bonds3

About (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775288) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775288
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C16H20FN3O3/c1-2-18-16(22)19-8-13-14(9-19)23-10-15(21)20(13)7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyRWRVWCCBHZOEOF-KGLIPLIRSA-N
XLogP0.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

N-[6-[(2-ethoxyacetyl)amino]hexyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510255
2-[3-[(2-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5308272
2-(3-Benzyl-2-oxoimidazolidin-1-YL)-N-[3-(morpholin-4-YL)propyl]acetamide
CID 6625049
(4aR,7aS)-4-(2-methoxyethyl)-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775116
4-(2-Methoxy-acetylamino)-piperidine-1-carboxylic acid benzylamide
CID 654664
4-[[(4aR,7aS)-3-oxo-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzonitrile
CID 56774939
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774942
(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774954
(4aR,7aS)-4-benzyl-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774992
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775048
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775051
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775059

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775288) is (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is RWRVWCCBHZOEOF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-2-18-16(22)19-8-13-14(9-19)23-10-15(21)20(13)7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 321.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).