1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone

C18H21N3O3 — CID 97345395

IUPAC1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2noc(C)n2)cc1
InChIInChI=1S/C18H21N3O3/c1-12(22)14-7-9-15(10-8-14)18(23)21-11-5-3-4-6-16(21)17-19-13(2)24-20-17/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyFFEPGXOCHRFOAM-MRXNPFEDSA-N
MW327.38 g/mol
LogP3.34
Rot. Bonds3

About 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone

1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone (PubChem CID 97345395) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone
PubChem CID97345395
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2noc(C)n2)cc1
InChIInChI=1S/C18H21N3O3/c1-12(22)14-7-9-15(10-8-14)18(23)21-11-5-3-4-6-16(21)17-19-13(2)24-20-17/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyFFEPGXOCHRFOAM-MRXNPFEDSA-N
XLogP3.34
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone with MolForge

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Related Compounds

[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 97345408
[6-(dimethylamino)-3-pyridinyl]-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345379
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97345421
cyclobutyl-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95841655
(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 136530038
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 75475016
(2R)-N-(2,6-dimethylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343637
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-morpholin-4-ylmethanone
CID 97344859
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide
CID 75473868
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
(2R)-N-(2,6-difluorophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343554
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide
CID 75483929

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone (CID 97345395) is 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2noc(C)n2)cc1.
What is the InChIKey of 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone?
The InChIKey is FFEPGXOCHRFOAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(22)14-7-9-15(10-8-14)18(23)21-11-5-3-4-6-16(21)17-19-13(2)24-20-17/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone?
1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone has a molecular weight of 327.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 97345395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).