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

C19H21F4N3O5 — CID 146380743

IUPAC(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(OC(F)(F)F)cc4F)C3)C[C@H]2N1
InChIInChI=1S/C19H21F4N3O5/c20-14-5-12(31-19(21,22)23)2-1-11(14)9-29-13-6-26(7-13)18(28)25-4-3-16-15(8-25)24-17(27)10-30-16/h1-2,5,13,15-16H,3-4,6-10H2,(H,24,27)/t15-,16+/m1/s1
InChIKeyJLULQHARFKIRGV-CVEARBPZSA-N
MW447.39 g/mol
LogP1.63
Rot. Bonds4

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

(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146380743) has the molecular formula C19H21F4N3O5 and a molecular weight of 447.39 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)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-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146380743
Molecular FormulaC19H21F4N3O5
Molecular Weight447.39 g/mol
Exact Mass447.14
IUPAC Name(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(OC(F)(F)F)cc4F)C3)C[C@H]2N1
InChIInChI=1S/C19H21F4N3O5/c20-14-5-12(31-19(21,22)23)2-1-11(14)9-29-13-6-26(7-13)18(28)25-4-3-16-15(8-25)24-17(27)10-30-16/h1-2,5,13,15-16H,3-4,6-10H2,(H,24,27)/t15-,16+/m1/s1
InChIKeyJLULQHARFKIRGV-CVEARBPZSA-N
XLogP1.63
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)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

(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
CID 153403725
(4aR,8aS)-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386924
6-[2-methyl-3-[[2-methyl-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155141965
(4aR,8aS)-6-[3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386884
(4aR,8aS)-6-[3-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139512840
(4aR,8aS)-6-[3-[3-chloro-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387040
(4aR,8aS)-6-[3-[(4-chlorophenyl)methoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386978
(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157070541
(4aR,8aS)-6-[3-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757172
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 159059374
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167
(4aR)-6-[3-(3-chloro-5-piperidin-1-ylphenoxy)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386970

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)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-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146380743) is (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)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-[[2-fluoro-4-(trifluoromethoxy)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-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(OC(F)(F)F)cc4F)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is JLULQHARFKIRGV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H21F4N3O5/c20-14-5-12(31-19(21,22)23)2-1-11(14)9-29-13-6-26(7-13)18(28)25-4-3-16-15(8-25)24-17(27)10-30-16/h1-2,5,13,15-16H,3-4,6-10H2,(H,24,27)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)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 447.39 g/mol, XLogP of 1.63, 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-[[2-fluoro-4-(trifluoromethoxy)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 146380743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).