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

C21H21F3N2O2 — CID 56775129

IUPAC(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)17-8-4-7-16(9-17)11-26-18-12-25(10-15-5-2-1-3-6-15)13-19(18)28-14-20(26)27/h1-9,18-19H,10-14H2/t18-,19+/m1/s1
InChIKeyNSMXETXALDTOHD-MOPGFXCFSA-N
MW390.41 g/mol
LogP3.32
Rot. Bonds4

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

(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775129) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775129
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)17-8-4-7-16(9-17)11-26-18-12-25(10-15-5-2-1-3-6-15)13-19(18)28-14-20(26)27/h1-9,18-19H,10-14H2/t18-,19+/m1/s1
InChIKeyNSMXETXALDTOHD-MOPGFXCFSA-N
XLogP3.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[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-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775129) is (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccccc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is NSMXETXALDTOHD-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)17-8-4-7-16(9-17)11-26-18-12-25(10-15-5-2-1-3-6-15)13-19(18)28-14-20(26)27/h1-9,18-19H,10-14H2/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 390.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).