2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

C16H20F2N2O2 — CID 135112704

IUPAC2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1cccc(F)c1F)C2
InChIInChI=1S/C16H20F2N2O2/c1-19-6-11-7-20(8-13(19)10-22-9-11)15(21)5-12-3-2-4-14(17)16(12)18/h2-4,11,13H,5-10H2,1H3/t11-,13+/m1/s1
InChIKeyCAYZGBYRUHQAGJ-YPMHNXCESA-N
MW310.34 g/mol
LogP1.30
Rot. Bonds2

About 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (PubChem CID 135112704) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
PubChem CID135112704
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1cccc(F)c1F)C2
InChIInChI=1S/C16H20F2N2O2/c1-19-6-11-7-20(8-13(19)10-22-9-11)15(21)5-12-3-2-4-14(17)16(12)18/h2-4,11,13H,5-10H2,1H3/t11-,13+/m1/s1
InChIKeyCAYZGBYRUHQAGJ-YPMHNXCESA-N
XLogP1.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 171321497
2-(2,3-difluorophenyl)-1-[(1S,5S)-9-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone;formic acid
CID 166599488
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135108755
2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
CID 131947333
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
(1S,5S)-7-[(3-fluoro-2-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155911792
2-(2,3-difluorophenyl)-1-(3-pyridin-4-ylazetidin-1-yl)ethanone
CID 56911803
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
CID 91786878

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (CID 135112704) is 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)Cc1cccc(F)c1F)C2.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The InChIKey is CAYZGBYRUHQAGJ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-19-6-11-7-20(8-13(19)10-22-9-11)15(21)5-12-3-2-4-14(17)16(12)18/h2-4,11,13H,5-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone has a molecular weight of 310.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is sourced from PubChem (CID 135112704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).