(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C16H17FN2O3 — CID 110139941

IUPAC(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)C3(c4ccccc4F)CC3)C[C@@H]2N1
InChIInChI=1S/C16H17FN2O3/c17-11-4-2-1-3-10(11)16(5-6-16)15(21)19-7-12-13(8-19)22-9-14(20)18-12/h1-4,12-13H,5-9H2,(H,18,20)/t12-,13-/m0/s1
InChIKeyLYFUHROSDBTFNJ-STQMWFEESA-N
MW304.32 g/mol
LogP0.58
Rot. Bonds2

About (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139941) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139941
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)C3(c4ccccc4F)CC3)C[C@@H]2N1
InChIInChI=1S/C16H17FN2O3/c17-11-4-2-1-3-10(11)16(5-6-16)15(21)19-7-12-13(8-19)22-9-14(20)18-12/h1-4,12-13H,5-9H2,(H,18,20)/t12-,13-/m0/s1
InChIKeyLYFUHROSDBTFNJ-STQMWFEESA-N
XLogP0.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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[1-(2-fluorophenyl)cyclopropyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
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1-cyclopropyl-4-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperazin-2-one
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[1-(2-fluorophenyl)cyclopropyl]-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95772941
(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139857

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139941) is (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C(=O)C3(c4ccccc4F)CC3)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is LYFUHROSDBTFNJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H17FN2O3/c17-11-4-2-1-3-10(11)16(5-6-16)15(21)19-7-12-13(8-19)22-9-14(20)18-12/h1-4,12-13H,5-9H2,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 304.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).