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

C20H19F3N2O2 — CID 56775049

IUPAC(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C20H19F3N2O2/c21-15-4-1-13(2-5-15)9-25-18-10-24(11-19(18)27-12-20(25)26)8-14-3-6-16(22)17(23)7-14/h1-7,18-19H,8-12H2/t18-,19+/m1/s1
InChIKeyJMLWGMAKFOPVHH-MOPGFXCFSA-N
MW376.38 g/mol
LogP2.72
Rot. Bonds4

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

(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775049) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775049
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C20H19F3N2O2/c21-15-4-1-13(2-5-15)9-25-18-10-24(11-19(18)27-12-20(25)26)8-14-3-6-16(22)17(23)7-14/h1-7,18-19H,8-12H2/t18-,19+/m1/s1
InChIKeyJMLWGMAKFOPVHH-MOPGFXCFSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775049) is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is JMLWGMAKFOPVHH-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-15-4-1-13(2-5-15)9-25-18-10-24(11-19(18)27-12-20(25)26)8-14-3-6-16(22)17(23)7-14/h1-7,18-19H,8-12H2/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 376.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).