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

C19H21F4N3O4 — CID 146386828

IUPAC(4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cc(C(F)(F)F)ccc4F)C3)C[C@H]2N1
InChIInChI=1S/C19H21F4N3O4/c20-13-2-1-11(19(21,22)23)7-16(13)30-12-3-5-25(8-12)18(28)26-6-4-15-14(9-26)24-17(27)10-29-15/h1-2,7,12,14-15H,3-6,8-10H2,(H,24,27)/t12?,14-,15+/m1/s1
InChIKeyZKMHNNPUAFGXBV-UCWKZMIHSA-N
MW431.39 g/mol
LogP2.01
Rot. Bonds2

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

(4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386828) has the molecular formula C19H21F4N3O4 and a molecular weight of 431.39 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-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-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386828
Molecular FormulaC19H21F4N3O4
Molecular Weight431.39 g/mol
Exact Mass431.15
IUPAC Name(4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cc(C(F)(F)F)ccc4F)C3)C[C@H]2N1
InChIInChI=1S/C19H21F4N3O4/c20-13-2-1-11(19(21,22)23)7-16(13)30-12-3-5-25(8-12)18(28)26-6-4-15-14(9-26)24-17(27)10-29-15/h1-2,7,12,14-15H,3-6,8-10H2,(H,24,27)/t12?,14-,15+/m1/s1
InChIKeyZKMHNNPUAFGXBV-UCWKZMIHSA-N
XLogP2.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-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

US11802133, Example 12
CID 146380590
US11802133, Example 252
CID 146380625
US11802133, Example 77
CID 146380743
US11802133, Example 44
CID 146380785
US11802133, Example 216
CID 146380809
US11802133, Example 52
CID 146380822
US11802133, Example 123
CID 146386801
US11802133, Example 122
CID 146386802
US11802133, Example 61
CID 146386883
US11802133, Example 204
CID 146386893
US11802133, Example 254
CID 146386947
US11802133, Example 88
CID 146386977

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-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-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386828) is (4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-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-5-(trifluoromethyl)phenoxy]pyrrolidine-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-5-(trifluoromethyl)phenoxy]pyrrolidine-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)N3CCC(Oc4cc(C(F)(F)F)ccc4F)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is ZKMHNNPUAFGXBV-UCWKZMIHSA-N. The full InChI is InChI=1S/C19H21F4N3O4/c20-13-2-1-11(19(21,22)23)7-16(13)30-12-3-5-25(8-12)18(28)26-6-4-15-14(9-26)24-17(27)10-29-15/h1-2,7,12,14-15H,3-6,8-10H2,(H,24,27)/t12?,14-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 431.39 g/mol, XLogP of 2.01, 2 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-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).