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

C20H24F3N3O5 — CID 146386977

IUPAC(4aR,8aS)-6-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCOc1cc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)ccc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O5/c1-29-17-6-12(2-3-14(17)20(21,22)23)10-30-13-7-26(8-13)19(28)25-5-4-16-15(9-25)24-18(27)11-31-16/h2-3,6,13,15-16H,4-5,7-11H2,1H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyRRWMJMGDFANHHX-CVEARBPZSA-N
MW443.42 g/mol
LogP1.62
Rot. Bonds4

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

(4aR,8aS)-6-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386977) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[3-methoxy-4-(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-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386977
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name(4aR,8aS)-6-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCOc1cc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)ccc1C(F)(F)F
InChIInChI=1S/C20H24F3N3O5/c1-29-17-6-12(2-3-14(17)20(21,22)23)10-30-13-7-26(8-13)19(28)25-5-4-16-15(9-25)24-18(27)11-31-16/h2-3,6,13,15-16H,4-5,7-11H2,1H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyRRWMJMGDFANHHX-CVEARBPZSA-N
XLogP1.62
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[3-[[3-methoxy-4-(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
(4aR,8aS)-6-[3-[4-[2-(trifluoromethoxy)phenyl]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 156247559
US11802133, Example 12
CID 146380590
US11802133, Example 252
CID 146380625
US11802133, Example 77
CID 146380743
US11802133, Example 44
CID 146380785
US11802133, Example 216
CID 146380809
US11802133, Example 52
CID 146380822
US11802133, Example 27
CID 146381236
US11802133, Example 122
CID 146386802
US11802133, Example 233
CID 146386827
US11802133, Example 283
CID 146386828

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[3-methoxy-4-(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-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386977) is (4aR,8aS)-6-[3-[[3-methoxy-4-(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-[3-[[3-methoxy-4-(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-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is COc1cc(COC2CN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)C2)ccc1C(F)(F)F.
What is the InChIKey of (4aR,8aS)-6-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is RRWMJMGDFANHHX-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-29-17-6-12(2-3-14(17)20(21,22)23)10-30-13-7-26(8-13)19(28)25-5-4-16-15(9-25)24-18(27)11-31-16/h2-3,6,13,15-16H,4-5,7-11H2,1H3,(H,24,27)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[[3-methoxy-4-(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 443.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[3-methoxy-4-(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 146386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).