1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one

C18H22N4O3 — CID 56798349

IUPAC1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESCc1noc(CCCC(=O)N2CCNC(=O)CC2c2ccccc2)n1
InChIInChI=1S/C18H22N4O3/c1-13-20-17(25-21-13)8-5-9-18(24)22-11-10-19-16(23)12-15(22)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23)
InChIKeyVWGYJYAUPIKVDI-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.79
Rot. Bonds5

About 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one

1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 56798349) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID56798349
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESCc1noc(CCCC(=O)N2CCNC(=O)CC2c2ccccc2)n1
InChIInChI=1S/C18H22N4O3/c1-13-20-17(25-21-13)8-5-9-18(24)22-11-10-19-16(23)12-15(22)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23)
InChIKeyVWGYJYAUPIKVDI-UHFFFAOYSA-N
XLogP1.79
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 47069601
(7S)-1-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 99805056
(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124696268
(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 95580426
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 97254193
1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 75397943
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]butan-1-one
CID 94112164
(7S)-1-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 94498475
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55668750
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 120802359
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one (CID 56798349) is 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one is Cc1noc(CCCC(=O)N2CCNC(=O)CC2c2ccccc2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is VWGYJYAUPIKVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-20-17(25-21-13)8-5-9-18(24)22-11-10-19-16(23)12-15(22)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23).
What are the key properties of 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one?
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 342.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 56798349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).