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

C20H21F3N2O5S — CID 155849076

IUPAC[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c1-12-7-11-24-17(12)18(21)20-9-10-22-16-13(20)5-6-14(16)23-15-4-2-3-8-19-15;3-2(4,5)1(6)7/h2-4,7-8,11,13-14,16H,5-6,9-10H2,1H3;(H,6,7)/t13-,14-,16+;/m0./s1
InChIKeyIZIHPHCEKNEVCM-ZPQOTBKHSA-N
MW458.46 g/mol
LogP3.54
Rot. Bonds3

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

[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155849076) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155849076
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O3S.C2HF3O2/c1-12-7-11-24-17(12)18(21)20-9-10-22-16-13(20)5-6-14(16)23-15-4-2-3-8-19-15;3-2(4,5)1(6)7/h2-4,7-8,11,13-14,16H,5-6,9-10H2,1H3;(H,6,7)/t13-,14-,16+;/m0./s1
InChIKeyIZIHPHCEKNEVCM-ZPQOTBKHSA-N
XLogP3.54
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845055
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171692402
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865800
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365692
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826042
[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
CID 124893418
(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155852589
[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155834088
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849848
(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155837543
[(4aR,7S,7aS)-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 124806519

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155849076) is [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IZIHPHCEKNEVCM-ZPQOTBKHSA-N. The full InChI is InChI=1S/C18H20N2O3S.C2HF3O2/c1-12-7-11-24-17(12)18(21)20-9-10-22-16-13(20)5-6-14(16)23-15-4-2-3-8-19-15;3-2(4,5)1(6)7/h2-4,7-8,11,13-14,16H,5-6,9-10H2,1H3;(H,6,7)/t13-,14-,16+;/m0./s1.
What are the key properties of [(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aS,7S,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 3.54, 3 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-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).