(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H23F4N3O4 — CID 139517550

IUPAC(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CC(C(OCC(F)(F)F)c4ccc(F)cc4)C3)C[C@H]2N1
InChIInChI=1S/C20H23F4N3O4/c21-14-3-1-12(2-4-14)18(31-11-20(22,23)24)13-7-27(8-13)19(29)26-6-5-16-15(9-26)25-17(28)10-30-16/h1-4,13,15-16,18H,5-11H2,(H,25,28)/t15-,16?,18?/m1/s1
InChIKeyDVOVMSXLNDBATG-KLHKWILBSA-N
MW445.41 g/mol
LogP2.09
Rot. Bonds4

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

(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517550) has the molecular formula C20H23F4N3O4 and a molecular weight of 445.41 g/mol. Its IUPAC name is (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517550
Molecular FormulaC20H23F4N3O4
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC Name(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CC(C(OCC(F)(F)F)c4ccc(F)cc4)C3)C[C@H]2N1
InChIInChI=1S/C20H23F4N3O4/c21-14-3-1-12(2-4-14)18(31-11-20(22,23)24)13-7-27(8-13)19(29)26-6-5-16-15(9-26)25-17(28)10-30-16/h1-4,13,15-16,18H,5-11H2,(H,25,28)/t15-,16?,18?/m1/s1
InChIKeyDVOVMSXLNDBATG-KLHKWILBSA-N
XLogP2.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]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-[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,8aS)-6-[3-[[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160816
(4aR)-6-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174258262
(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
(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
(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-[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-[[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160986
(4aR,8aS)-6-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386879
(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
(4aR)-6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517861
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517550) is (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]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)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CC(C(OCC(F)(F)F)c4ccc(F)cc4)C3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is DVOVMSXLNDBATG-KLHKWILBSA-N. The full InChI is InChI=1S/C20H23F4N3O4/c21-14-3-1-12(2-4-14)18(31-11-20(22,23)24)13-7-27(8-13)19(29)26-6-5-16-15(9-26)25-17(28)10-30-16/h1-4,13,15-16,18H,5-11H2,(H,25,28)/t15-,16?,18?/m1/s1.
What are the key properties of (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 445.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[3-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).