1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one

C17H21N3O3 — CID 167794161

IUPAC1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one
SMILESC[C@H]1[C@H]2CCCC[C@H]2O[C@H]1c1nc(Cn2ccccc2=O)no1
InChIInChI=1S/C17H21N3O3/c1-11-12-6-2-3-7-13(12)22-16(11)17-18-14(19-23-17)10-20-9-5-4-8-15(20)21/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3/t11-,12+,13+,16+/m0/s1
InChIKeySEIHVDYHXLZBHI-VPWBDBDCSA-N
MW315.37 g/mol
LogP2.55
Rot. Bonds3

About 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one

1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one (PubChem CID 167794161) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one
PubChem CID167794161
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one
SMILESC[C@H]1[C@H]2CCCC[C@H]2O[C@H]1c1nc(Cn2ccccc2=O)no1
InChIInChI=1S/C17H21N3O3/c1-11-12-6-2-3-7-13(12)22-16(11)17-18-14(19-23-17)10-20-9-5-4-8-15(20)21/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3/t11-,12+,13+,16+/m0/s1
InChIKeySEIHVDYHXLZBHI-VPWBDBDCSA-N
XLogP2.55
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
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5-(3-methyloxolan-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 128995217
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 102894580
1-[[4-(3-methylpyrrolidin-1-yl)sulfinylphenyl]methyl]pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one (CID 167794161) is 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one is C[C@H]1[C@H]2CCCC[C@H]2O[C@H]1c1nc(Cn2ccccc2=O)no1.
What is the InChIKey of 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one?
The InChIKey is SEIHVDYHXLZBHI-VPWBDBDCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-12-6-2-3-7-13(12)22-16(11)17-18-14(19-23-17)10-20-9-5-4-8-15(20)21/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3/t11-,12+,13+,16+/m0/s1.
What are the key properties of 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one?
1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one has a molecular weight of 315.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2R,3S,3aR,7aR)-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one is sourced from PubChem (CID 167794161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).