(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H23FN2O3 — CID 97402751

IUPAC(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C18H23FN2O3/c19-14-3-1-2-13(8-14)9-21-16-10-20(15-4-6-23-7-5-15)11-17(16)24-12-18(21)22/h1-3,8,15-17H,4-7,9-12H2/t16-,17-/m1/s1
InChIKeyMVNNVKUHVYKCFU-IAGOWNOFSA-N
MW334.39 g/mol
LogP1.42
Rot. Bonds3

About (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402751) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402751
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C18H23FN2O3/c19-14-3-1-2-13(8-14)9-21-16-10-20(15-4-6-23-7-5-15)11-17(16)24-12-18(21)22/h1-3,8,15-17H,4-7,9-12H2/t16-,17-/m1/s1
InChIKeyMVNNVKUHVYKCFU-IAGOWNOFSA-N
XLogP1.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

US10927128, Example 89
CID 135374653
US10927128, Example 71
CID 135374664
US10927128, Example 69
CID 135374765
US10927128, Example 84
CID 135374773
US10927128, Example 85
CID 135374927
US10927128, Example 70
CID 135374933
(4aR,7aS)-6-[(2-fluorophenyl)methyl]-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774968
(4aR,7aS)-4-(2-methoxyethyl)-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775116
US10421750, Example 27
CID 129053741
US10421750, Example 29
CID 129053743
US10421750, Example 30
CID 129053771
US10421750, Example 28
CID 129053831

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402751) is (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1cccc(F)c1.
What is the InChIKey of (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MVNNVKUHVYKCFU-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-14-3-1-2-13(8-14)9-21-16-10-20(15-4-6-23-7-5-15)11-17(16)24-12-18(21)22/h1-3,8,15-17H,4-7,9-12H2/t16-,17-/m1/s1.
What are the key properties of (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 334.39 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).