1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone

C18H20FN3O3 — CID 97369801

IUPAC1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1nc([C@@H]2C[C@@H]3CCN(C(=O)Cc4cccc(F)c4)C[C@H]3O2)no1
InChIInChI=1S/C18H20FN3O3/c1-11-20-18(21-25-11)15-9-13-5-6-22(10-16(13)24-15)17(23)8-12-3-2-4-14(19)7-12/h2-4,7,13,15-16H,5-6,8-10H2,1H3/t13-,15-,16+/m0/s1
InChIKeyMEAQUTSKXOPABS-CWRNSKLLSA-N
MW345.37 g/mol
LogP2.44
Rot. Bonds3

About 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone

1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 97369801) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone
PubChem CID97369801
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1nc([C@@H]2C[C@@H]3CCN(C(=O)Cc4cccc(F)c4)C[C@H]3O2)no1
InChIInChI=1S/C18H20FN3O3/c1-11-20-18(21-25-11)15-9-13-5-6-22(10-16(13)24-15)17(23)8-12-3-2-4-14(19)7-12/h2-4,7,13,15-16H,5-6,8-10H2,1H3/t13-,15-,16+/m0/s1
InChIKeyMEAQUTSKXOPABS-CWRNSKLLSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone (CID 97369801) is 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone is Cc1nc([C@@H]2C[C@@H]3CCN(C(=O)Cc4cccc(F)c4)C[C@H]3O2)no1.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is MEAQUTSKXOPABS-CWRNSKLLSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-11-20-18(21-25-11)15-9-13-5-6-22(10-16(13)24-15)17(23)8-12-3-2-4-14(19)7-12/h2-4,7,13,15-16H,5-6,8-10H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone?
1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 345.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 97369801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).