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

C21H23F3N2O6 — CID 155824159

IUPAC[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1C(=O)N1CCO[C@H]2[C@@H](OCc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4.C2HF3O2/c1-13-7-10-23-17(13)19(22)21-9-11-24-18-15(21)5-6-16(18)25-12-14-4-2-3-8-20-14;3-2(4,5)1(6)7/h2-4,7-8,10,15-16,18H,5-6,9,11-12H2,1H3;(H,6,7)/t15-,16-,18+;/m0./s1
InChIKeyCQBPVYWTYOSSJE-IIKXTNQWSA-N
MW456.42 g/mol
LogP3.21
Rot. Bonds4

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

[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824159) has the molecular formula C21H23F3N2O6 and a molecular weight of 456.42 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155824159
Molecular FormulaC21H23F3N2O6
Molecular Weight456.42 g/mol
Exact Mass456.15
IUPAC Name[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1C(=O)N1CCO[C@H]2[C@@H](OCc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O4.C2HF3O2/c1-13-7-10-23-17(13)19(22)21-9-11-24-18-15(21)5-6-16(18)25-12-14-4-2-3-8-20-14;3-2(4,5)1(6)7/h2-4,7-8,10,15-16,18H,5-6,9,11-12H2,1H3;(H,6,7)/t15-,16-,18+;/m0./s1
InChIKeyCQBPVYWTYOSSJE-IIKXTNQWSA-N
XLogP3.21
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365536
[(4aS,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
CID 97365616
(4aS,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365958
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97366063
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 97366255
[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97380666
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97380679
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97380710
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 97380717
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 97380801
[(3S,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylfuran-2-yl)methanone
CID 97387812
(4aS,7S,7aS)-4-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388090

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155824159) is [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccoc1C(=O)N1CCO[C@H]2[C@@H](OCc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CQBPVYWTYOSSJE-IIKXTNQWSA-N. The full InChI is InChI=1S/C19H22N2O4.C2HF3O2/c1-13-7-10-23-17(13)19(22)21-9-11-24-18-15(21)5-6-16(18)25-12-14-4-2-3-8-20-14;3-2(4,5)1(6)7/h2-4,7-8,10,15-16,18H,5-6,9,11-12H2,1H3;(H,6,7)/t15-,16-,18+;/m0./s1.
What are the key properties of [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).