[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid

C22H25F3N2O5 — CID 155840880

IUPAC[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccc4ncccc4c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-2-24-17-12-20(25-13-17)8-4-10-22(14-20)19(23)16-6-7-18-15(11-16)5-3-9-21-18;3-2(4,5)1(6)7/h3,5-7,9,11,17H,2,4,8,10,12-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeyANNBIAMZQWROTN-XLCHORMMSA-N
MW454.45 g/mol
LogP3.67
Rot. Bonds3

About [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid

[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840880) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155840880
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccc4ncccc4c3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-2-24-17-12-20(25-13-17)8-4-10-22(14-20)19(23)16-6-7-18-15(11-16)5-3-9-21-18;3-2(4,5)1(6)7/h3,5-7,9,11,17H,2,4,8,10,12-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeyANNBIAMZQWROTN-XLCHORMMSA-N
XLogP3.67
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone
CID 97419649
[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831753
(3-propan-2-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-quinolin-6-ylmethanone
CID 134073962
(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867340
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155831653
phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155850390
pyridin-2-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155845724
pyridin-2-yl-[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693394
[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-quinolin-6-ylmethanone
CID 124870148

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid (CID 155840880) is [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid is CCO[C@H]1CO[C@@]2(CCCN(C(=O)c3ccc4ncccc4c3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ANNBIAMZQWROTN-XLCHORMMSA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-2-24-17-12-20(25-13-17)8-4-10-22(14-20)19(23)16-6-7-18-15(11-16)5-3-9-21-18;3-2(4,5)1(6)7/h3,5-7,9,11,17H,2,4,8,10,12-14H2,1H3;(H,6,7)/t17-,20+;/m1./s1.
What are the key properties of [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).