1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one

C17H20BrN3O3 — CID 138045399

IUPAC1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one
SMILESCc1ccc(Br)cc1Cc1noc(CN2CCCCC(O)C2=O)n1
InChIInChI=1S/C17H20BrN3O3/c1-11-5-6-13(18)8-12(11)9-15-19-16(24-20-15)10-21-7-3-2-4-14(22)17(21)23/h5-6,8,14,22H,2-4,7,9-10H2,1H3
InChIKeyTWEFBDRCKSVINZ-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.60
Rot. Bonds4

About 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one

1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one (PubChem CID 138045399) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one.

Molecular Properties

Compound Name1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one
PubChem CID138045399
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one
SMILESCc1ccc(Br)cc1Cc1noc(CN2CCCCC(O)C2=O)n1
InChIInChI=1S/C17H20BrN3O3/c1-11-5-6-13(18)8-12(11)9-15-19-16(24-20-15)10-21-7-3-2-4-14(22)17(21)23/h5-6,8,14,22H,2-4,7,9-10H2,1H3
InChIKeyTWEFBDRCKSVINZ-UHFFFAOYSA-N
XLogP2.60
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one with MolForge

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Related Compounds

methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 164628809
[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 111858339
1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909685
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
1-[(3S)-3-[3-[(2,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471624
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
CID 103084048
1-[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110020364
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909094
4-[[5-[[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]benzenecarboximidamide
CID 22985352
1-[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]ethanol
CID 111106988
(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one
CID 97069449
5-[(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 166362381

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one?
The IUPAC name of 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one (CID 138045399) is 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one.
What is the SMILES notation for 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one?
The canonical SMILES for 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one is Cc1ccc(Br)cc1Cc1noc(CN2CCCCC(O)C2=O)n1.
What is the InChIKey of 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one?
The InChIKey is TWEFBDRCKSVINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-11-5-6-13(18)8-12(11)9-15-19-16(24-20-15)10-21-7-3-2-4-14(22)17(21)23/h5-6,8,14,22H,2-4,7,9-10H2,1H3.
What are the key properties of 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one?
1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one has a molecular weight of 394.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one is sourced from PubChem (CID 138045399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).