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

C14H16FN3O3 — CID 56775318

IUPAC(4aR,7aS)-N-(4-fluorophenyl)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCN1C(=O)CO[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C14H16FN3O3/c1-17-11-6-18(7-12(11)21-8-13(17)19)14(20)16-10-4-2-9(15)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyKAGCVFFJPNYDOA-NEPJUHHUSA-N
MW293.30 g/mol
LogP0.90
Rot. Bonds1

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

(4aR,7aS)-N-(4-fluorophenyl)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 56775318) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is (4aR,7aS)-N-(4-fluorophenyl)-4-methyl-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-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID56775318
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name(4aR,7aS)-N-(4-fluorophenyl)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESCN1C(=O)CO[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C14H16FN3O3/c1-17-11-6-18(7-12(11)21-8-13(17)19)14(20)16-10-4-2-9(15)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyKAGCVFFJPNYDOA-NEPJUHHUSA-N
XLogP0.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(4-fluorophenyl)-4-methyl-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-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 56775318) is (4aR,7aS)-N-(4-fluorophenyl)-4-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-(4-fluorophenyl)-4-methyl-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-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is CN1C(=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-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is KAGCVFFJPNYDOA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-17-11-6-18(7-12(11)21-8-13(17)19)14(20)16-10-4-2-9(15)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,16,20)/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-N-(4-fluorophenyl)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aR,7aS)-N-(4-fluorophenyl)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 293.30 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(4-fluorophenyl)-4-methyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 56775318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).