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

C22H27F3N4O4 — CID 146387055

IUPAC(4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1CN(c2cc(OC3CN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)C3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H27F3N4O4/c1-13-7-28(8-13)18-6-14(2-3-16(18)22(23,24)25)33-15-9-29(10-15)21(31)27-5-4-19-17(11-27)26-20(30)12-32-19/h2-3,6,13,15,17,19H,4-5,7-12H2,1H3,(H,26,30)/t17-,19+/m1/s1
InChIKeyXLSGAWBSWBREQR-MJGOQNOKSA-N
MW468.48 g/mol
LogP1.93
Rot. Bonds3

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

(4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146387055) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]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-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146387055
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name(4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1CN(c2cc(OC3CN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)C3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H27F3N4O4/c1-13-7-28(8-13)18-6-14(2-3-16(18)22(23,24)25)33-15-9-29(10-15)21(31)27-5-4-19-17(11-27)26-20(30)12-32-19/h2-3,6,13,15,17,19H,4-5,7-12H2,1H3,(H,26,30)/t17-,19+/m1/s1
InChIKeyXLSGAWBSWBREQR-MJGOQNOKSA-N
XLogP1.93
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]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-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]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-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146387055) is (4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]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-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]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-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC1CN(c2cc(OC3CN(C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)C3)ccc2C(F)(F)F)C1.
What is the InChIKey of (4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is XLSGAWBSWBREQR-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-13-7-28(8-13)18-6-14(2-3-16(18)22(23,24)25)33-15-9-29(10-15)21(31)27-5-4-19-17(11-27)26-20(30)12-32-19/h2-3,6,13,15,17,19H,4-5,7-12H2,1H3,(H,26,30)/t17-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[3-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 468.48 g/mol, XLogP of 1.93, 3 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-(3-methylazetidin-1-yl)-4-(trifluoromethyl)phenoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146387055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).