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

C20H22F5N3O3 — CID 146387005

IUPAC(4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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(CC(F)(F)c4ccc(C(F)(F)F)cc4)C3)C[C@H]2N1
InChIInChI=1S/C20H22F5N3O3/c21-19(22,13-1-3-14(4-2-13)20(23,24)25)7-12-8-28(9-12)18(30)27-6-5-16-15(10-27)26-17(29)11-31-16/h1-4,12,15-16H,5-11H2,(H,26,29)/t15-,16+/m1/s1
InChIKeySEDKFWNFHZWGFE-CVEARBPZSA-N
MW447.40 g/mol
LogP2.83
Rot. Bonds3

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

(4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146387005) has the molecular formula C20H22F5N3O3 and a molecular weight of 447.40 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146387005
Molecular FormulaC20H22F5N3O3
Molecular Weight447.40 g/mol
Exact Mass447.16
IUPAC Name(4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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(CC(F)(F)c4ccc(C(F)(F)F)cc4)C3)C[C@H]2N1
InChIInChI=1S/C20H22F5N3O3/c21-19(22,13-1-3-14(4-2-13)20(23,24)25)7-12-8-28(9-12)18(30)27-6-5-16-15(10-27)26-17(29)11-31-16/h1-4,12,15-16H,5-11H2,(H,26,29)/t15-,16+/m1/s1
InChIKeySEDKFWNFHZWGFE-CVEARBPZSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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

Magl-IN-19
CID 155141987
(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
CID 146387008
CID 146387008
(4aR,8aS)-6-[3-[2-[2-bromo-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 153403735
(4aR,8aS)-6-[3-[4-[2-(trifluoromethyl)phenyl]phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757173
(4aR,8aS)-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 156266594
US11802133, Example 19
CID 155160764
US11802133, Example 139
CID 155141985
US11802133, Example 14
CID 155160998
US11802133, Example 20
CID 146386973
US11802133, Example 215
CID 146380681
US11802133, Example 58
CID 146380690

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146387005) is (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]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(CC(F)(F)c4ccc(C(F)(F)F)cc4)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is SEDKFWNFHZWGFE-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22F5N3O3/c21-19(22,13-1-3-14(4-2-13)20(23,24)25)7-12-8-28(9-12)18(30)27-6-5-16-15(10-27)26-17(29)11-31-16/h1-4,12,15-16H,5-11H2,(H,26,29)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 447.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146387005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).