(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

C20H23BrF3N3O3 — CID 153403735

IUPAC(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4Br)C3)C[C@H]2N1
InChIInChI=1S/C20H23BrF3N3O3/c21-15-7-14(20(22,23)24)4-3-13(15)2-1-12-8-27(9-12)19(29)26-6-5-17-16(10-26)25-18(28)11-30-17/h3-4,7,12,16-17H,1-2,5-6,8-11H2,(H,25,28)/t16-,17+/m1/s1
InChIKeyZRXRIDMOUVPXIK-SJORKVTESA-N
MW490.32 g/mol
LogP3.04
Rot. Bonds3

About (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

(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 (PubChem CID 153403735) has the molecular formula C20H23BrF3N3O3 and a molecular weight of 490.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153403735
Molecular FormulaC20H23BrF3N3O3
Molecular Weight490.32 g/mol
Exact Mass489.09
IUPAC Name(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
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4Br)C3)C[C@H]2N1
InChIInChI=1S/C20H23BrF3N3O3/c21-15-7-14(20(22,23)24)4-3-13(15)2-1-12-8-27(9-12)19(29)26-6-5-17-16(10-26)25-18(28)11-30-17/h3-4,7,12,16-17H,1-2,5-6,8-11H2,(H,25,28)/t16-,17+/m1/s1
InChIKeyZRXRIDMOUVPXIK-SJORKVTESA-N
XLogP3.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

Magl-IN-19
CID 155141987
CID 146387008
CID 146387008
(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
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 92
CID 146386912
US11802133, Example 100
CID 146386914
US11802133, Example 289
CID 146386944
US11802133, Example 142
CID 146386990

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4Br)C3)C[C@H]2N1.
What is the InChIKey of (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?
The InChIKey is ZRXRIDMOUVPXIK-SJORKVTESA-N. The full InChI is InChI=1S/C20H23BrF3N3O3/c21-15-7-14(20(22,23)24)4-3-13(15)2-1-12-8-27(9-12)19(29)26-6-5-17-16(10-26)25-18(28)11-30-17/h3-4,7,12,16-17H,1-2,5-6,8-11H2,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.32 g/mol, XLogP of 3.04, 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-bromo-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 153403735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).