(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one

C14H22N4O2 — CID 136586989

IUPAC(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)CCCn1ccnc1
InChIInChI=1S/C14H22N4O2/c1-2-12-14(20)16-6-4-9-18(12)13(19)5-3-8-17-10-7-15-11-17/h7,10-12H,2-6,8-9H2,1H3,(H,16,20)/t12-/m1/s1
InChIKeyYXBFLLCZRSRHMX-GFCCVEGCSA-N
MW278.36 g/mol
LogP0.79
Rot. Bonds5

About (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one

(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one (PubChem CID 136586989) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
PubChem CID136586989
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)CCCn1ccnc1
InChIInChI=1S/C14H22N4O2/c1-2-12-14(20)16-6-4-9-18(12)13(19)5-3-8-17-10-7-15-11-17/h7,10-12H,2-6,8-9H2,1H3,(H,16,20)/t12-/m1/s1
InChIKeyYXBFLLCZRSRHMX-GFCCVEGCSA-N
XLogP0.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one
CID 124744308
4-imidazol-1-yl-1-[(2R)-2-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 124953102
4-(4-ethoxybutanoyl)-3-ethylpiperazin-2-one
CID 78947868
(3R)-3-ethyl-4-[2-(1-methylcyclobutyl)oxyacetyl]-1,4-diazepan-2-one
CID 154787492
4-imidazol-1-yl-1-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]butan-1-one
CID 124943315
(3S)-3-ethyl-4-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-1,4-diazepan-2-one
CID 138024647
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
N-[6-(2-ethyl-3-oxopiperazin-1-yl)-6-oxohexyl]acetamide
CID 63601505
3-ethyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 63600127
(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 138024641
1-(2-imidazol-1-ylethyl)-1,3-diazinan-2-one
CID 115371101
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 124978443

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one (CID 136586989) is (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1C(=O)CCCn1ccnc1.
What is the InChIKey of (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one?
The InChIKey is YXBFLLCZRSRHMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-12-14(20)16-6-4-9-18(12)13(19)5-3-8-17-10-7-15-11-17/h7,10-12H,2-6,8-9H2,1H3,(H,16,20)/t12-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one?
(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one has a molecular weight of 278.36 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 136586989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).