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

C19H22F3N3O4 — CID 146387023

IUPAC(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]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(Cc4cccc(OC(F)(F)F)c4)C3)C[C@H]2N1
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)29-14-3-1-2-12(7-14)6-13-8-25(9-13)18(27)24-5-4-16-15(10-24)23-17(26)11-28-16/h1-3,7,13,15-16H,4-6,8-11H2,(H,23,26)/t15-,16+/m1/s1
InChIKeyZRHASAYPBNKXOY-CVEARBPZSA-N
MW413.40 g/mol
LogP1.77
Rot. Bonds3

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

(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146387023) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]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-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146387023
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]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(Cc4cccc(OC(F)(F)F)c4)C3)C[C@H]2N1
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)29-14-3-1-2-12(7-14)6-13-8-25(9-13)18(27)24-5-4-16-15(10-24)23-17(26)11-28-16/h1-3,7,13,15-16H,4-6,8-11H2,(H,23,26)/t15-,16+/m1/s1
InChIKeyZRHASAYPBNKXOY-CVEARBPZSA-N
XLogP1.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]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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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]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-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146387023) is (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]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,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]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-(trifluoromethoxy)phenyl]methyl]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(Cc4cccc(OC(F)(F)F)c4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is ZRHASAYPBNKXOY-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c20-19(21,22)29-14-3-1-2-12(7-14)6-13-8-25(9-13)18(27)24-5-4-16-15(10-24)23-17(26)11-28-16/h1-3,7,13,15-16H,4-6,8-11H2,(H,23,26)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 413.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[3-(trifluoromethoxy)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146387023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).