[7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 155860903

IUPAC[7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC1CCC2(CN(C(=O)c3cccc(O)c3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-3-20(4-2)11-15-8-9-19(24-12-15)13-21(14-19)18(23)16-6-5-7-17(22)10-16;3-2(4,5)1(6)7/h5-7,10,15,22H,3-4,8-9,11-14H2,1-2H3;(H,6,7)
InChIKeyBNLZLQLSOJSPJE-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.99
Rot. Bonds5

About [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

[7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155860903) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155860903
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name[7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC1CCC2(CN(C(=O)c3cccc(O)c3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-3-20(4-2)11-15-8-9-19(24-12-15)13-21(14-19)18(23)16-6-5-7-17(22)10-16;3-2(4,5)1(6)7/h5-7,10,15,22H,3-4,8-9,11-14H2,1-2H3;(H,6,7)
InChIKeyBNLZLQLSOJSPJE-UHFFFAOYSA-N
XLogP2.99
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(3-hydroxybenzoyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one
CID 131692664
[(7R)-7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 124788943
[8-(cyclopropylmethyl)-2-(3-hydroxybenzoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155868816
[(7S)-7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-quinolin-6-ylmethanone
CID 124815737
[(3R,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]-(3-hydroxyphenyl)methanone
CID 97488632
(3-hydroxyphenyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859763
(3,3-difluorocyclobutyl)-[7-[[furan-2-ylmethyl(methyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844142
2-(3-hydroxybenzoyl)-8-methyl-N-(oxan-4-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131693726
[4-[(dimethylamino)methyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 54986051
[5-[2-(diethylamino)ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155865409
1-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-(2-fluorophenyl)ethanone
CID 131648399
[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155838584

Frequently Asked Questions

What is the IUPAC name of [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155860903) is [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is CCN(CC)CC1CCC2(CN(C(=O)c3cccc(O)c3)C2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BNLZLQLSOJSPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-3-20(4-2)11-15-8-9-19(24-12-15)13-21(14-19)18(23)16-6-5-7-17(22)10-16;3-2(4,5)1(6)7/h5-7,10,15,22H,3-4,8-9,11-14H2,1-2H3;(H,6,7).
What are the key properties of [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
[7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylaminomethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).