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

C20H20F3N3O2 — CID 56775131

IUPAC(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)16-5-1-3-14(7-16)10-26-17-11-25(9-15-4-2-6-24-8-15)12-18(17)28-13-19(26)27/h1-8,17-18H,9-13H2/t17-,18+/m1/s1
InChIKeyOMCSVPNOTSZQOU-MSOLQXFVSA-N
MW391.39 g/mol
LogP2.71
Rot. Bonds4

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

(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775131) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (4aR,7aS)-6-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775131
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)16-5-1-3-14(7-16)10-26-17-11-25(9-15-4-2-6-24-8-15)12-18(17)28-13-19(26)27/h1-8,17-18H,9-13H2/t17-,18+/m1/s1
InChIKeyOMCSVPNOTSZQOU-MSOLQXFVSA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
2-Methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567545
2-Methyl-9-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567742
(2R)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 126744972
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775058
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775174
N-[(3,5-dimethylphenyl)-pyridin-3-ylmethyl]-N-ethyl-2-methoxyacetamide
CID 53607513
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774952
(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775016
(4aR,7aS)-6-(oxan-4-yl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775025
(4aR,7aS)-6-benzyl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775028

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775131) is (4aR,7aS)-6-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3cccnc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is OMCSVPNOTSZQOU-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)16-5-1-3-14(7-16)10-26-17-11-25(9-15-4-2-6-24-8-15)12-18(17)28-13-19(26)27/h1-8,17-18H,9-13H2/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 391.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(pyridin-3-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).