3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid

C18H25FN2O4 — CID 171321497

IUPAC3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)CCc1ccccc1F)C2.O=CO
InChIInChI=1S/C17H23FN2O2.CH2O2/c1-19-8-13-9-20(10-15(19)12-22-11-13)17(21)7-6-14-4-2-3-5-16(14)18;2-1-3/h2-5,13,15H,6-12H2,1H3;1H,(H,2,3)/t13-,15+;/m1./s1
InChIKeyMCACHZZBLRLBOL-PBCQUBLHSA-N
MW352.41 g/mol
LogP1.25
Rot. Bonds3

About 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid

3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid (PubChem CID 171321497) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
PubChem CID171321497
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)CCc1ccccc1F)C2.O=CO
InChIInChI=1S/C17H23FN2O2.CH2O2/c1-19-8-13-9-20(10-15(19)12-22-11-13)17(21)7-6-14-4-2-3-5-16(14)18;2-1-3/h2-5,13,15H,6-12H2,1H3;1H,(H,2,3)/t13-,15+;/m1./s1
InChIKeyMCACHZZBLRLBOL-PBCQUBLHSA-N
XLogP1.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 154916339
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
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
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 70788558
4-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]butan-1-one
CID 157019997
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 131688423
3-(2-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 175659290
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 155972786

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
The IUPAC name of 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) is 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
The canonical SMILES for 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid is CN1C[C@H]2COC[C@@H]1CN(C(=O)CCc1ccccc1F)C2.O=CO.
What is the InChIKey of 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
The InChIKey is MCACHZZBLRLBOL-PBCQUBLHSA-N. The full InChI is InChI=1S/C17H23FN2O2.CH2O2/c1-19-8-13-9-20(10-15(19)12-22-11-13)17(21)7-6-14-4-2-3-5-16(14)18;2-1-3/h2-5,13,15H,6-12H2,1H3;1H,(H,2,3)/t13-,15+;/m1./s1.
What are the key properties of 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid?
3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid has a molecular weight of 352.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid is sourced from PubChem (CID 171321497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).