5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C18H22FN3O3 — CID 110809733

IUPAC5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)N1
InChIInChI=1S/C18H22FN3O3/c19-14-4-1-3-13(11-14)12-17(24)21-7-2-8-22(10-9-21)18(25)15-5-6-16(23)20-15/h1,3-4,11,15H,2,5-10,12H2,(H,20,23)
InChIKeyOVODSZMZIIUNFS-UHFFFAOYSA-N
MW347.39 g/mol
LogP0.71
Rot. Bonds3

About 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110809733) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110809733
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)N1
InChIInChI=1S/C18H22FN3O3/c19-14-4-1-3-13(11-14)12-17(24)21-7-2-8-22(10-9-21)18(25)15-5-6-16(23)20-15/h1,3-4,11,15H,2,5-10,12H2,(H,20,23)
InChIKeyOVODSZMZIIUNFS-UHFFFAOYSA-N
XLogP0.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808253
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
(5R)-5-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 9369465
5-[4-[3-(4-fluorophenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110666021
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065727
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 71979323
5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809222
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110809733) is 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)N1.
What is the InChIKey of 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is OVODSZMZIIUNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-14-4-1-3-13(11-14)12-17(24)21-7-2-8-22(10-9-21)18(25)15-5-6-16(23)20-15/h1,3-4,11,15H,2,5-10,12H2,(H,20,23).
What are the key properties of 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 347.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110809733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).