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

C20H23F4N3O4 — CID 146386827

IUPAC(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1C(OCc2ccc(C(F)(F)F)cc2F)CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1
InChIInChI=1S/C20H23F4N3O4/c1-11-17(30-9-12-2-3-13(6-14(12)21)20(22,23)24)8-27(11)19(29)26-5-4-16-15(7-26)25-18(28)10-31-16/h2-3,6,11,15-17H,4-5,7-10H2,1H3,(H,25,28)/t11?,15-,16+,17?/m1/s1
InChIKeyDLVBBZUNQXFUBO-XTWXETJDSA-N
MW445.41 g/mol
LogP2.14
Rot. Bonds3

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

(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386827) has the molecular formula C20H23F4N3O4 and a molecular weight of 445.41 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-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-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386827
Molecular FormulaC20H23F4N3O4
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC Name(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC1C(OCc2ccc(C(F)(F)F)cc2F)CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1
InChIInChI=1S/C20H23F4N3O4/c1-11-17(30-9-12-2-3-13(6-14(12)21)20(22,23)24)8-27(11)19(29)26-5-4-16-15(7-26)25-18(28)10-31-16/h2-3,6,11,15-17H,4-5,7-10H2,1H3,(H,25,28)/t11?,15-,16+,17?/m1/s1
InChIKeyDLVBBZUNQXFUBO-XTWXETJDSA-N
XLogP2.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-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

CID 146380769
CID 146380769
(4aR,8aS)-6-[2-methyl-3-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146387003
CID 146387008
CID 146387008
US11802133, Example 75
CID 146381280
US11802133, Example 214
CID 146386820
US11802133, Example 253
CID 146380653
US11802133, Example 215
CID 146380681
US11802133, Example 77
CID 146380743
US11802133, Example 27
CID 146381236
US11802133, Example 240
CID 146386829
US11802133, Example 103
CID 146386887
US11802133, Example 102
CID 146386911

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-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-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386827) is (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-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-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-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-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC1C(OCc2ccc(C(F)(F)F)cc2F)CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is DLVBBZUNQXFUBO-XTWXETJDSA-N. The full InChI is InChI=1S/C20H23F4N3O4/c1-11-17(30-9-12-2-3-13(6-14(12)21)20(22,23)24)8-27(11)19(29)26-5-4-16-15(7-26)25-18(28)10-31-16/h2-3,6,11,15-17H,4-5,7-10H2,1H3,(H,25,28)/t11?,15-,16+,17?/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-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 2.14, 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-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).