(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H22F3N3O2 — CID 70774839

IUPAC(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C17H22F3N3O2/c1-25-7-6-23-14-4-3-13(16(23)24)10-22(11-14)9-12-2-5-15(21-8-12)17(18,19)20/h2,5,8,13-14H,3-4,6-7,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyFQWFKVMJRXKAQJ-UONOGXRCSA-N
MW357.38 g/mol
LogP2.17
Rot. Bonds5

About (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70774839) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70774839
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C17H22F3N3O2/c1-25-7-6-23-14-4-3-13(16(23)24)10-22(11-14)9-12-2-5-15(21-8-12)17(18,19)20/h2,5,8,13-14H,3-4,6-7,9-11H2,1H3/t13-,14+/m0/s1
InChIKeyFQWFKVMJRXKAQJ-UONOGXRCSA-N
XLogP2.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133123485
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
(1R,5S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133137605
(1R,5S)-3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133128241
(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-amine
CID 125439521
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1R,5S)-6-(2-methoxyethyl)-3-(5-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134120
3-(6-cyclopropylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604111
1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 175659850
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70774839) is (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(C(F)(F)F)nc1)C2.
What is the InChIKey of (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is FQWFKVMJRXKAQJ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-25-7-6-23-14-4-3-13(16(23)24)10-22(11-14)9-12-2-5-15(21-8-12)17(18,19)20/h2,5,8,13-14H,3-4,6-7,9-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 357.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2-methoxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70774839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).