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

C13H14F2N2O2 — CID 56774942

IUPAC(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1
InChIInChI=1S/C13H14F2N2O2/c14-9-2-1-8(3-10(9)15)4-17-5-11-12(6-17)19-7-13(18)16-11/h1-3,11-12H,4-7H2,(H,16,18)/t11-,12+/m1/s1
InChIKeyBFOBYSZUYZVGGS-NEPJUHHUSA-N
MW268.26 g/mol
LogP0.66
Rot. Bonds2

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

(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774942) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774942
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1
InChIInChI=1S/C13H14F2N2O2/c14-9-2-1-8(3-10(9)15)4-17-5-11-12(6-17)19-7-13(18)16-11/h1-3,11-12H,4-7H2,(H,16,18)/t11-,12+/m1/s1
InChIKeyBFOBYSZUYZVGGS-NEPJUHHUSA-N
XLogP0.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774942) is (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2N1.
What is the InChIKey of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is BFOBYSZUYZVGGS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-9-2-1-8(3-10(9)15)4-17-5-11-12(6-17)19-7-13(18)16-11/h1-3,11-12H,4-7H2,(H,16,18)/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 268.26 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).