1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione

C16H21FN2O2 — CID 64961025

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(CCc2cccc(F)c2)C1=O
InChIInChI=1S/C16H21FN2O2/c1-2-4-14-16(21)19(10-8-15(20)18-14)9-7-12-5-3-6-13(17)11-12/h3,5-6,11,14H,2,4,7-10H2,1H3,(H,18,20)
InChIKeyVITOLXKXXHIXBW-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.89
Rot. Bonds5

About 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione

1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64961025) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64961025
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(CCc2cccc(F)c2)C1=O
InChIInChI=1S/C16H21FN2O2/c1-2-4-14-16(21)19(10-8-15(20)18-14)9-7-12-5-3-6-13(17)11-12/h3,5-6,11,14H,2,4,7-10H2,1H3,(H,18,20)
InChIKeyVITOLXKXXHIXBW-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,5-dione
CID 64960886
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961
1-[2-(3-fluorophenyl)ethyl]-3-(methylamino)pyrrolidin-2-one
CID 54972964
1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008
(5S)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]imidazolidine-2,4-dione
CID 75483628
3-benzyl-1-pentyl-1,4-diazepane-2,5-dione
CID 64881775
1-[2-(4-methylcyclohexyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64972287
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 107310600
4-[2-(3-fluorophenyl)ethyl]piperazine-2,6-dione
CID 63789963
1-[2-(3-fluorophenyl)ethyl]-3,3-dimethylpiperazine-2,5-dione
CID 64961037
1-[(2,4-difluorophenyl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
CID 64882658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione (CID 64961025) is 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(CCc2cccc(F)c2)C1=O.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is VITOLXKXXHIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-4-14-16(21)19(10-8-15(20)18-14)9-7-12-5-3-6-13(17)11-12/h3,5-6,11,14H,2,4,7-10H2,1H3,(H,18,20).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 292.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).