[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

C18H21N3O3 — CID 97279754

IUPAC[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@@H]1CCOc2ccccc2C1)N1CCC(c2ncon2)CC1
InChIInChI=1S/C18H21N3O3/c22-18(15-7-10-23-16-4-2-1-3-14(16)11-15)21-8-5-13(6-9-21)17-19-12-24-20-17/h1-4,12-13,15H,5-11H2/t15-/m1/s1
InChIKeyFSJYLHFEKQNACU-OAHLLOKOSA-N
MW327.38 g/mol
LogP2.42
Rot. Bonds2

About [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (PubChem CID 97279754) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
PubChem CID97279754
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@@H]1CCOc2ccccc2C1)N1CCC(c2ncon2)CC1
InChIInChI=1S/C18H21N3O3/c22-18(15-7-10-23-16-4-2-1-3-14(16)11-15)21-8-5-13(6-9-21)17-19-12-24-20-17/h1-4,12-13,15H,5-11H2/t15-/m1/s1
InChIKeyFSJYLHFEKQNACU-OAHLLOKOSA-N
XLogP2.42
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The IUPAC name of [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (CID 97279754) is [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.
What is the SMILES notation for [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The canonical SMILES for [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is O=C([C@@H]1CCOc2ccccc2C1)N1CCC(c2ncon2)CC1.
What is the InChIKey of [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The InChIKey is FSJYLHFEKQNACU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(15-7-10-23-16-4-2-1-3-14(16)11-15)21-8-5-13(6-9-21)17-19-12-24-20-17/h1-4,12-13,15H,5-11H2/t15-/m1/s1.
What are the key properties of [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is sourced from PubChem (CID 97279754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).