1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid

C19H22F4N2O5 — CID 155834385

IUPAC1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN2O3.C2HF3O2/c18-12-2-1-7-19-17(12)23-14-6-5-13-16(14)22-9-8-20(13)15(21)10-11-3-4-11;3-2(4,5)1(6)7/h1-2,7,11,13-14,16H,3-6,8-10H2;(H,6,7)/t13-,14-,16+;/m0./s1
InChIKeyAQVQURVBOQPRNU-ZPQOTBKHSA-N
MW434.39 g/mol
LogP2.79
Rot. Bonds4

About 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid

1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155834385) has the molecular formula C19H22F4N2O5 and a molecular weight of 434.39 g/mol. Its IUPAC name is 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
PubChem CID155834385
Molecular FormulaC19H22F4N2O5
Molecular Weight434.39 g/mol
Exact Mass434.15
IUPAC Name1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN2O3.C2HF3O2/c18-12-2-1-7-19-17(12)23-14-6-5-13-16(14)22-9-8-20(13)15(21)10-11-3-4-11;3-2(4,5)1(6)7/h1-2,7,11,13-14,16H,3-6,8-10H2;(H,6,7)/t13-,14-,16+;/m0./s1
InChIKeyAQVQURVBOQPRNU-ZPQOTBKHSA-N
XLogP2.79
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopropyl-1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834838
[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-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 155827282
[(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 97380765
[(4aR,7R,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 124793765
(4aS,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155862093
1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155824886
[(4aR,7R,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 134690027
1-[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155841174
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847232
[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834839
5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155827318
1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155828127

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid (CID 155834385) is 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AQVQURVBOQPRNU-ZPQOTBKHSA-N. The full InChI is InChI=1S/C17H21FN2O3.C2HF3O2/c18-12-2-1-7-19-17(12)23-14-6-5-13-16(14)22-9-8-20(13)15(21)10-11-3-4-11;3-2(4,5)1(6)7/h1-2,7,11,13-14,16H,3-6,8-10H2;(H,6,7)/t13-,14-,16+;/m0./s1.
What are the key properties of 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).