[(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

C20H23F3N2O5 — CID 155827291

IUPAC[(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
SMILESO=C(C1CC=CC1)N1CCO[C@H]2[C@@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3.C2HF3O2/c21-18(13-4-1-2-5-13)20-10-11-22-17-15(20)7-8-16(17)23-14-6-3-9-19-12-14;3-2(4,5)1(6)7/h1-3,6,9,12-13,15-17H,4-5,7-8,10-11H2;(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyLIIKGLVWLDACCC-JDFMPCBTSA-N
MW428.41 g/mol
LogP2.82
Rot. Bonds3

About [(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

[(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 (PubChem CID 155827291) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155827291
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name[(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
SMILESO=C(C1CC=CC1)N1CCO[C@H]2[C@@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3.C2HF3O2/c21-18(13-4-1-2-5-13)20-10-11-22-17-15(20)7-8-16(17)23-14-6-3-9-19-12-14;3-2(4,5)1(6)7/h1-3,6,9,12-13,15-17H,4-5,7-8,10-11H2;(H,6,7)/t15-,16-,17+;/m0./s1
InChIKeyLIIKGLVWLDACCC-JDFMPCBTSA-N
XLogP2.82
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 52.82
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-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 with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022939
[(4aS,7R,7aR)-7-pyridin-3-yloxy-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 155847709
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 97380668
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124794943
[(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
[(4aS,7S,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97365930
(4aS,7R,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155832719
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155847233
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849326
[(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
[(4aR,7R,7aS)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone
CID 124794575
1-[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 97365529

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(C1CC=CC1)N1CCO[C@H]2[C@@H](Oc3cccnc3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is LIIKGLVWLDACCC-JDFMPCBTSA-N. The full InChI is InChI=1S/C18H22N2O3.C2HF3O2/c21-18(13-4-1-2-5-13)20-10-11-22-17-15(20)7-8-16(17)23-14-6-3-9-19-12-14;3-2(4,5)1(6)7/h1-3,6,9,12-13,15-17H,4-5,7-8,10-11H2;(H,6,7)/t15-,16-,17+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 428.41 g/mol, XLogP of 2.82, 3 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-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 is sourced from PubChem (CID 155827291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).