(4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C16H20FN3O4 — CID 56775326

IUPAC(4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCOCCN1C(=O)CO[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C16H20FN3O4/c1-23-7-6-20-13-8-19(9-14(13)24-10-15(20)21)16(22)18-12-4-2-11(17)3-5-12/h2-5,13-14H,6-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyMMMJFCUDKAUZOW-KGLIPLIRSA-N
MW337.35 g/mol
LogP0.92
Rot. Bonds4

About (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775326) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775326
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCOCCN1C(=O)CO[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C16H20FN3O4/c1-23-7-6-20-13-8-19(9-14(13)24-10-15(20)21)16(22)18-12-4-2-11(17)3-5-12/h2-5,13-14H,6-10H2,1H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyMMMJFCUDKAUZOW-KGLIPLIRSA-N
XLogP0.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775326) is (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is COCCN1C(=O)CO[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is MMMJFCUDKAUZOW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-23-7-6-20-13-8-19(9-14(13)24-10-15(20)21)16(22)18-12-4-2-11(17)3-5-12/h2-5,13-14H,6-10H2,1H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 337.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(4-fluorophenyl)-4-(2-methoxyethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).