1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone

C18H20FN3O3 — CID 97364641

IUPAC1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1noc([C@H]2COC[C@H]3CN(C(=O)Cc4ccc(F)cc4)C[C@H]32)n1
InChIInChI=1S/C18H20FN3O3/c1-11-20-18(25-21-11)16-10-24-9-13-7-22(8-15(13)16)17(23)6-12-2-4-14(19)5-3-12/h2-5,13,15-16H,6-10H2,1H3/t13-,15-,16+/m1/s1
InChIKeyZZOMWLFNBJQVQM-BMFZPTHFSA-N
MW345.37 g/mol
LogP1.95
Rot. Bonds3

About 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone

1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97364641) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97364641
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1noc([C@H]2COC[C@H]3CN(C(=O)Cc4ccc(F)cc4)C[C@H]32)n1
InChIInChI=1S/C18H20FN3O3/c1-11-20-18(25-21-11)16-10-24-9-13-7-22(8-15(13)16)17(23)6-12-2-4-14(19)5-3-12/h2-5,13,15-16H,6-10H2,1H3/t13-,15-,16+/m1/s1
InChIKeyZZOMWLFNBJQVQM-BMFZPTHFSA-N
XLogP1.95
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 124808316
[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 97387625
(E)-1-[(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 125220951
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-2-(4-methylphenyl)ethanone
CID 71836236
(4S,4aS,9aS)-7-[2-(5-fluoro-2-pyridinyl)acetyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one
CID 131682070
(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxamide
CID 91923228
2-(4-fluorophenyl)-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]morpholin-4-yl]ethanone
CID 142778838
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
2-(2-hydroxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 146091266
2-(2,4-difluorophenyl)-1-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 128981752

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone (CID 97364641) is 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone is Cc1noc([C@H]2COC[C@H]3CN(C(=O)Cc4ccc(F)cc4)C[C@H]32)n1.
What is the InChIKey of 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is ZZOMWLFNBJQVQM-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-20-18(25-21-11)16-10-24-9-13-7-22(8-15(13)16)17(23)6-12-2-4-14(19)5-3-12/h2-5,13,15-16H,6-10H2,1H3/t13-,15-,16+/m1/s1.
What are the key properties of 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone?
1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 345.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97364641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).