(4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C21H26F3N3O4 — CID 146380653

IUPAC(4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1c(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2C)cccc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O4/c1-12-14(4-3-5-15(12)21(22,23)24)10-30-18-9-27(13(18)2)20(29)26-7-6-17-16(8-26)25-19(28)11-31-17/h3-5,13,16-18H,6-11H2,1-2H3,(H,25,28)/t13?,16-,17+,18?/m1/s1
InChIKeyNGXQSRUMRULJJI-NBIFXARBSA-N
MW441.45 g/mol
LogP2.31
Rot. Bonds3

About (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380653) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380653
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name(4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1c(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2C)cccc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O4/c1-12-14(4-3-5-15(12)21(22,23)24)10-30-18-9-27(13(18)2)20(29)26-7-6-17-16(8-26)25-19(28)11-31-17/h3-5,13,16-18H,6-11H2,1-2H3,(H,25,28)/t13?,16-,17+,18?/m1/s1
InChIKeyNGXQSRUMRULJJI-NBIFXARBSA-N
XLogP2.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aR,8aS)-6-[2-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387003
US11802133, Example 214
CID 146386820
US11802133, Example 139
CID 155141985
US11802133, Example 252
CID 146380625
US11802133, Example 216
CID 146380809
US11802133, Example 27
CID 146381236
US11802133, Example 233
CID 146386827
US11802133, Example 240
CID 146386829
US11802133, Example 103
CID 146386887
US11802133, Example 102
CID 146386911
US11802133, Example 101
CID 146386916
US11802133, Example 112
CID 146386921

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380653) is (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is Cc1c(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2C)cccc1C(F)(F)F.
What is the InChIKey of (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is NGXQSRUMRULJJI-NBIFXARBSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-12-14(4-3-5-15(12)21(22,23)24)10-30-18-9-27(13(18)2)20(29)26-7-6-17-16(8-26)25-19(28)11-31-17/h3-5,13,16-18H,6-11H2,1-2H3,(H,25,28)/t13?,16-,17+,18?/m1/s1.
What are the key properties of (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 441.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146380653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).