(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one

C17H21FN4O2 — CID 136585931

IUPAC(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1Cc1nc(-c2ccc(F)c(C)c2)no1
InChIInChI=1S/C17H21FN4O2/c1-3-14-17(23)19-7-4-8-22(14)10-15-20-16(21-24-15)12-5-6-13(18)11(2)9-12/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyINXVEFNMKSVSAG-AWEZNQCLSA-N
MW332.38 g/mol
LogP2.28
Rot. Bonds4

About (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one

(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one (PubChem CID 136585931) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one
PubChem CID136585931
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1Cc1nc(-c2ccc(F)c(C)c2)no1
InChIInChI=1S/C17H21FN4O2/c1-3-14-17(23)19-7-4-8-22(14)10-15-20-16(21-24-15)12-5-6-13(18)11(2)9-12/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyINXVEFNMKSVSAG-AWEZNQCLSA-N
XLogP2.28
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 126810836
3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 136549348
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 98798837
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81161823
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 126803762
N-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 120838741
(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 146139687
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one (CID 136585931) is (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1Cc1nc(-c2ccc(F)c(C)c2)no1.
What is the InChIKey of (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is INXVEFNMKSVSAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-3-14-17(23)19-7-4-8-22(14)10-15-20-16(21-24-15)12-5-6-13(18)11(2)9-12/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one?
(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 332.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 136585931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).