[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid

C22H27F3N2O5 — CID 155841488

IUPAC[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c23-20(16-4-2-1-3-5-16)22-12-13-24-19-17(22)6-7-18(19)25-14-15-8-10-21-11-9-15;3-2(4,5)1(6)7/h1-2,8-11,16-19H,3-7,12-14H2;(H,6,7)/t16?,17-,18-,19+;/m0./s1
InChIKeySOIVAZJASCVHEO-DNEPYQHKSA-N
MW456.46 g/mol
LogP3.35
Rot. Bonds4

About [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid

[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155841488) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155841488
Molecular FormulaC22H27F3N2O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC Name[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c23-20(16-4-2-1-3-5-16)22-12-13-24-19-17(22)6-7-18(19)25-14-15-8-10-21-11-9-15;3-2(4,5)1(6)7/h1-2,8-11,16-19H,3-7,12-14H2;(H,6,7)/t16?,17-,18-,19+;/m0./s1
InChIKeySOIVAZJASCVHEO-DNEPYQHKSA-N
XLogP3.35
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847370
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopentylmethanone
CID 97388264
[(4aS,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824822
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclopent-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827291
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155841790
(4aS,7R,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837478
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848717
[(4aS,7R,7aR)-7-(cyclopentylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837476
(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849121
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 97388261
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171672662
[(4aR,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133139634

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155841488) is [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(C1CC=CCC1)N1CCO[C@H]2[C@@H](OCc3ccncc3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SOIVAZJASCVHEO-DNEPYQHKSA-N. The full InChI is InChI=1S/C20H26N2O3.C2HF3O2/c23-20(16-4-2-1-3-5-16)22-12-13-24-19-17(22)6-7-18(19)25-14-15-8-10-21-11-9-15;3-2(4,5)1(6)7/h1-2,8-11,16-19H,3-7,12-14H2;(H,6,7)/t16?,17-,18-,19+;/m0./s1.
What are the key properties of [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-cyclohex-3-en-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).