(4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H19FN2O4 — CID 56775321

IUPAC(4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C16H19FN2O4/c1-22-7-6-19-13-8-18(9-14(13)23-10-15(19)20)16(21)11-2-4-12(17)5-3-11/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyVHTDRHULKDARQW-KGLIPLIRSA-N
MW322.34 g/mol
LogP0.52
Rot. Bonds4

About (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775321) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775321
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name(4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C16H19FN2O4/c1-22-7-6-19-13-8-18(9-14(13)23-10-15(19)20)16(21)11-2-4-12(17)5-3-11/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyVHTDRHULKDARQW-KGLIPLIRSA-N
XLogP0.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775321) is (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is VHTDRHULKDARQW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-22-7-6-19-13-8-18(9-14(13)23-10-15(19)20)16(21)11-2-4-12(17)5-3-11/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 322.34 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(4-fluorobenzoyl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).