1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one

C19H18BrN3O2 — CID 167755821

IUPAC1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one
SMILESO=c1ccccn1CCCc1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C19H18BrN3O2/c20-14-8-6-13(7-9-14)15-12-16(15)19-21-17(22-25-19)4-3-11-23-10-2-1-5-18(23)24/h1-2,5-10,15-16H,3-4,11-12H2/t15-,16+/m0/s1
InChIKeyPJXSOMSJTXOEBF-JKSUJKDBSA-N
MW400.28 g/mol
LogP3.90
Rot. Bonds6

About 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one

1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one (PubChem CID 167755821) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one
PubChem CID167755821
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one
SMILESO=c1ccccn1CCCc1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C19H18BrN3O2/c20-14-8-6-13(7-9-14)15-12-16(15)19-21-17(22-25-19)4-3-11-23-10-2-1-5-18(23)24/h1-2,5-10,15-16H,3-4,11-12H2/t15-,16+/m0/s1
InChIKeyPJXSOMSJTXOEBF-JKSUJKDBSA-N
XLogP3.90
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one?
The IUPAC name of 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one (CID 167755821) is 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one?
The canonical SMILES for 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one is O=c1ccccn1CCCc1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1.
What is the InChIKey of 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one?
The InChIKey is PJXSOMSJTXOEBF-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-14-8-6-13(7-9-14)15-12-16(15)19-21-17(22-25-19)4-3-11-23-10-2-1-5-18(23)24/h1-2,5-10,15-16H,3-4,11-12H2/t15-,16+/m0/s1.
What are the key properties of 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one?
1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one has a molecular weight of 400.28 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propyl]pyridin-2-one is sourced from PubChem (CID 167755821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).