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

C21H23F3N2O5 — CID 155848742

IUPAC[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3.C2HF3O2/c1-2-23-17-10-9-16-18(17)24-12-11-21(16)19(22)15-8-7-13-5-3-4-6-14(13)20-15;3-2(4,5)1(6)7/h3-8,16-18H,2,9-12H2,1H3;(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyVRYXMSLXOUQPGU-WSLRHHBVSA-N
MW440.42 g/mol
LogP3.28
Rot. Bonds3

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

[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848742) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155848742
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O3.C2HF3O2/c1-2-23-17-10-9-16-18(17)24-12-11-21(16)19(22)15-8-7-13-5-3-4-6-14(13)20-15;3-2(4,5)1(6)7/h3-8,16-18H,2,9-12H2,1H3;(H,6,7)/t16-,17-,18+;/m0./s1
InChIKeyVRYXMSLXOUQPGU-WSLRHHBVSA-N
XLogP3.28
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone
CID 124826721
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155829669
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824187
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-2-ylmethanone
CID 98811679
(4aS,7S,7aR)-7-ethoxy-4-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155828784
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
CID 97365304
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155852952
[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841408
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155848742) is [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid is CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VRYXMSLXOUQPGU-WSLRHHBVSA-N. The full InChI is InChI=1S/C19H22N2O3.C2HF3O2/c1-2-23-17-10-9-16-18(17)24-12-11-21(16)19(22)15-8-7-13-5-3-4-6-14(13)20-15;3-2(4,5)1(6)7/h3-8,16-18H,2,9-12H2,1H3;(H,6,7)/t16-,17-,18+;/m0./s1.
What are the key properties of [(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 3.28, 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-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).